CAS 58142-49-7 3-Chloroisoquinolin-5-amine (HCID 16749040)

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Basic information

CAS: 58142-49-7
Standard SMILES: Nc1cccc2cnc(Cl)cc12
InChIKey: ZITUQCQEDBPHMJ-UHFFFAOYSA-N
Molecular formula: C9H7ClN2
Average molar mass: 178.62 g/mol
Monoisotopic mass: 178.0297759

Names & identifiers

Preferred name: 3-Chloroisoquinolin-5-amine
IUPAC: 3-chloroisoquinolin-5-amine
English name: 5-Isoquinolinamine,3-chloro-(9CI)
Molecular formula: C9H7ClN2
Molecular weight: 178.62

Names & synonyms

3-chloroisoquinolin-5-amine58142-49-7DTXSID00587806RefChem:500489DTXCID00538570993-309-35-AMINO-3-CHLOROISOQUINOLINEMFCD099992405-Isoquinolinamine, 3-chloro-5-isoquinolinamine,3-chloro-(9ci)3-Chloro-5-isoquinolinamine3-Chloroisoquinoline-5-ylamine

Show more names

3-Chloro-isoquinolin-5-ylamine5-Amino-3-chloroisoquinoline hydrochloride5-Isoquinolinamine,3-chloro-(9CI) ISO 9001：2015 REACH

3-Chloro-5-aminoisoquinoline3-chloro-5-amino isoquinoline3-chloro-5-amino-isoquinolineSCHEMBL2315041SCHEMBL29547853ZITUQCQEDBPHMJ-UHFFFAOYSA-NAKOS005257225SB21495

Database identifiers

CAS: 58142-49-7
PubChem CID: 16749040
DTXSID: DTXSID00587806
EC Number: 993-309-3

Properties

Computed structural properties

XLogP: 2.4
Topological polar surface area: 38.9 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 12
Formal charge: 0
Complexity: 163

Physicochemical properties

Boiling point: 372.6 · 372.6±27.0 °C(Predicted)
Density: 1.363 · 1.363±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C(protect from light)
pka: 2.14 · 2.14±0.43(Predicted)
Appearance: yellow solid
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 264 · P264-P280-P302+P352-P321-P332+P313-P362-P305+P351+P338-P337+P313-P261-P271-P304+P340-P312-P403+P233-P405-P501

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)；Skin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H315-H319-H335
Precautionary statements: P264-P280-P302+P352-P321-P332+P313-P362-P305+P351+P338-P337+P313-P261-P271-P304+P340-P312-P403+P233-P405-P501