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Cimaterol

Cimaterol structure

CAS No:
54239-37-1
Formula:
C12H17N3O
Chemical Name:
Cimaterol
Synonyms:
Benzonitrile,2-amino-5-[1-hydroxy-2-[(1-methylethyl)amino]ethyl]-;2-Amino-5-[1-hydroxy-2-[(1-methylethyl)amino]ethyl]benzonitrile;Cimaterol;CL 263780;2-Amino-5-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzonitrile;2-Amino-5-[1-hydroxy-2-[(propan-2-yl)amino]ethyl]benzonitrile;161403-54-9
Categories:
Organic Chemistry > Amides

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Description

Off-White Solid

2-amino-5-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzonitrile is a member of benzenes and a nitrile.

Cimaterol Basic Attributes

Molecular Weight：

219.28

Exact Mass：

219.28

DSSTox ID：

DTXSID2045652

HScode：

29269090

Characteristics

PSA：

82.1

XLogP3：

0.77

Density：

1.1±0.1 g/cm3

Melting Point：

160-165 °C

Boiling Point：

436.6±45.0 °C at 760 mmHg

Flash Point：

217.8±28.7 °C

Refractive Index：

1.573

Water Solubility：

soluble in ethanol or DMSO

Storage Conditions：

Store at RT

Collision Cross Section：

155.4 Å² [M+H]+ [CCS Type: TW]|158.64 Å² [M+H]+

Safety Information

wgk germany：

hazard class code：

22-36-43

safety instructions：

26-36/37

RTECS Number：

DI2457930

Marks：

Precautionary statement(s)：

P261, P264, P270, P272, P280, P301+P312, P302+P352, P305+P351+P338, P321, P330, P333+P313, P337+P313, P363, P501

Hazard Statements：

H302

GHS Classification：

|Warning|H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]|P261, P264, P270, P272, P280, P301+P312, P302+P352, P305+P351+P338, P321, P330, P333+P313, P337+P313, P363, and P501|Aggregated GHS information provided by 39 companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Drug Information

MeSH：

Drugs that selectively bind to and activate beta-adrenergic receptors. (See all compounds classified as Adrenergic beta-Agonists.)

MeSH Entry Terms：

5-(1-hydroxy-2-(isopropylamino)ethyl)anthranilonitrile

Cimaterol Use and Manufacturing

antiasthmatic

Computed Properties

Molecular Weight:219.28
XLogP3:1.7
Hydrogen Bond Donor Count:3
Hydrogen Bond Acceptor Count:4
Rotatable Bond Count:4
Exact Mass:219.137162174
Monoisotopic Mass:219.137162174
Topological Polar Surface Area:82.1
Heavy Atom Count:16
Complexity:258
Undefined Atom Stereocenter Count:1
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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