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Phosphocreatine

Phosphocreatine structure

CAS No:
67-07-2
Formula:
C4H10N3O5P
Chemical Name:
Phosphocreatine
Synonyms:
Glycine,N-[imino(phosphonoamino)methyl]-N-methyl-;Sarcosine,N-(phosphonoamidino)-;N-[Imino(phosphonoamino)methyl]-N-methylglycine;Creatinephosphoric acid;Phosphocreatine;Phosphorylcreatine;N-Phosphorylcreatine;Creatine phosphate;N-(Phosphonoamidino)sarcosine;N-Phosphorocreatine;2-(1-Methyl-3-phosphonoguanidino)acetic acid
Categories:
Active Pharmaceutical Ingredients > Circulatory System Drugs

Description

Phosphocreatine, primarily found in the skeletal muscles of vertebrates and one of organic compounds known as alpha amino acids and derivatives, is a substrate for the determination of creatine kinase and used to regenerate ATP during skeletal muscle contraction[1]..

Solid

An endogenous substance found mainly in skeletal muscle of vertebrates. It has been tried in the treatment of cardiac disorders and has been added to cardioplegic solutions. (Reynolds JEF(Ed): Martindale: The Extra Pharmacopoeia (electronic version). Micromedex, Inc, Englewood, CO, 1996)

Phosphocreatine Basic Attributes

Molecular Weight：

211.11

Exact Mass：

211.11

EC Number：

200-643-9

DSSTox ID：

DTXSID0058776

HScode：

2942000000

Characteristics

PSA：

136

XLogP3：

-3.39

Appearance：

Solid

Density：

1.8±0.1 g/cm3

Melting Point：

194-195 °C

Boiling Point：

449.1±47.0 °C at 760 mmHg

Flash Point：

225.4±29.3 °C

Refractive Index：

1.627

Water Solubility：

3.52 mg/mL

Collision Cross Section：

144.4 Å² [M+H]+ [CCS Type: DT, Method: single field calibrated with Agilent tune mix (Agilent)]|153.77 Å² [M+H]+ [CCS Type: DT, Method: stepped-field]|144.6 Å² [M+H]+ [CCS Type: DT, Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]|144.8 Å² [M+H]+ [CCS Type: DT, Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]|142.7 Å² [M+Na-2H]- [CCS Type: DT, Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]|142.8 Å² [M+Na-2H]- [CCS Type: DT, Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]

Safety Information

wgk germany：

hazard class code：

R36/37/38:Irritating to eyes, respiratory system and skin .

safety instructions：

S26-S36-S37/39

RTECS Number：

MF8260000

Marks：

Precautionary statement(s)：

P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, P501

Hazard Statements：

H315

GHS Classification：

|Warning|H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]|P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501|The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.|H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]|P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501|Aggregated GHS information provided by 44 companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Drug Information

MeSH：

Agents that have a strengthening effect on the heart or that can increase cardiac output. They may be CARDIAC GLYCOSIDES; SYMPATHOMIMETICS; or other drugs. They are used after MYOCARDIAL INFARCT; CARDIAC SURGICAL PROCEDURES; in SHOCK; or in congestive heart failure (HEART FAILURE). (See all compounds classified as Cardiotonic Agents.)

MeSH Entry Terms：

Creatine Phosphate

Phosphocreatine Use and Manufacturing

Manufacturing Info：

Glycine, N-[imino(phosphonoamino)methyl]-N-methyl-: INACTIVE

Computed Properties

Molecular Weight:211.11
XLogP3:-2.6
Hydrogen Bond Donor Count:4
Hydrogen Bond Acceptor Count:6
Rotatable Bond Count:4
Exact Mass:211.03580743
Monoisotopic Mass:211.03580743
Topological Polar Surface Area:136
Heavy Atom Count:13
Complexity:271
Undefined Bond Stereocenter Count:1
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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