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1,5-Isoquinolinediol

1,5-Isoquinolinediol structure

CAS No:
5154-02-9
Formula:
C9H7NO2
Chemical Name:
1,5-Isoquinolinediol
Synonyms:
1(2H)-Isoquinolinone,5-hydroxy-;1,5-Isoquinolinediol;5-Hydroxy-1(2H)-isoquinolinone;1,5-Dihydroxyisoquinoline;NSC 65585;1,5-IQD;40048-26-8
Categories:
Pharmaceutical Intermediates > Bulk Drug Intermediates

Description

white to off-white solid

Isoquinoline-1,5-diol is an isoquinolinol that is isoquinoline in which the hydrogens at positions 1 and 5 are replaced by hydroxy groups. It has a role as an EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor.

1,5-Isoquinolinediol Basic Attributes

Molecular Weight：

161.16

Exact Mass：

161.16

NSC Number：

65585

DSSTox ID：

DTXSID60199505

HScode：

2933499090

Characteristics

PSA：

49.3

XLogP3：

Appearance：

Of white to white powder

Density：

1.4±0.1 g/cm3

Melting Point：

282 °C

Boiling Point：

501.1±30.0 °C at 760 mmHg

Flash Point：

256.8±24.6 °C

Refractive Index：

1.743

Water Solubility：

DMSO: >36 mg/mL

Storage Conditions：

2-8ºC

Safety Information

Transport codes：

NONH for all modes of transport

wgk germany：

hazard class code：

R36/37/38

safety instructions：

S26-S37/39

Marks：

Xi: Irritant;

Precautionary statement(s)：

P261-P305 + P351 + P338

Hazard Statements：

H315-H319-H335

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|Aggregated GHS information provided by 40 companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Drug Information

MeSH：

Chemicals and drugs that inhibit the action of POLY(ADP-RIBOSE)POLYMERASES. (See all compounds classified as Poly(ADP-ribose) Polymerase Inhibitors.)

MeSH Entry Terms：

1,5-dihydroxyisoquinoline

1,5-Isoquinolinediol Use and Manufacturing

1,5-Isoquinolinediol can be used as a reagent in the preparation of PARP inhibitor.

Computed Properties

Molecular Weight:161.16
XLogP3:1
Hydrogen Bond Donor Count:2
Hydrogen Bond Acceptor Count:2
Exact Mass:161.047678466
Monoisotopic Mass:161.047678466
Topological Polar Surface Area:49.3
Heavy Atom Count:12
Complexity:225
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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1,5-Isoquinolinediol

CAS No.: 5154-02-9

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