6-Amino-1,2-benzopyrone

HCID 46153CAS 14415-44-2

Substructure search Find similar structures

Basic information

Standard SMILES: Nc1ccc2oc(=O)ccc2c1
InChIKey: ZOJAINJCZSVZGW-UHFFFAOYSA-N
Molecular formula: C9H7NO2
Average molar mass: 161.16 g/mol
Monoisotopic mass: 161.04767846

Overview

selective inhibitor of adenosine diphosphoribosyl transferase; RN given refers to the parent compound

Names & identifiers

Preferred name: 6-Amino-1,2-benzopyrone
IUPAC: 6-aminochromen-2-one
English name: 6-aminocoumarin
Molecular formula: C9H7NO2
Molecular weight: 161.16

Names & synonyms

14415-44-26-Aminocoumarin2H-1-Benzopyran-2-one, 6-amino-6-Amino-1,2-benzopyrone6-ABPS9W3L9R2NADTXSID70162624RefChem:104157DTXCID00851156-Amino-2H-chromen-2-one6-Amino-chromen-2-one6-aminochromen-2-one

Show more names

6-amino-2-chromenone6-Aminobenzopyran-2-one6-Amino-chromen-2-one 95+%

6-Amino-2H-1-benzopyran-2-oneMFCD00115435Coumarin, 6-amino-Oprea1_6447606-Amino-2H-chromen-2-one #HMS1749K04NSC613801AS-42838

Database identifiers

CAS: 14415-44-2、63989-79-7
PubChem CID: 46153
DTXSID: DTXSID70162624
ChEMBL: CHEMBL1829962
UNII: S9W3L9R2NA
EC Number: 108-841-6、808-667-7
Nikkaji: J81.766J

Properties

Computed structural properties

XLogP: 0.7
Topological polar surface area: 52.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 0
Heavy atoms: 12
Formal charge: 0
Complexity: 225

Physicochemical properties

Melting point: 168 °C · 168 °C
Boiling point: 396.9 · 396.9±37.0 °C(Predicted)
Density: 1.35 · 1.350±0.06 g/cm3(Predicted)
pka: 3.01 · 3.01±0.20(Predicted)
FDA UNII: 9 W3L9R2NA · S9W3L9R2NA
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 233 · P233-P260-P261-P264-P271-P280-P302+P352-P304-P304+P340-P305+P351+P338-P312-P321-P332+P313-P337+P313-P340-P362-P403-P403+P233-P405-P501
HazardClass: IRRITANT
HS Code: 2921490090 · 2921490090

Safety & regulation

GHS classification

GHS Classification · 6 items

Warning

H302 (97.6%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

Hazard information

Hazard Classes and Categories · 2 items

Acute Tox. 4 (97.6%)

Acute Tox. 4 (100%)

Safety data

hs_code: 2921490090
Signal word: Warning
Symbol(GHS): GHS07
hazard_class: IRRITANT
Hazard statements: H315-H319-H335
Precautionary statements: P233-P260-P261-P264-P271-P280-P302+P352-P304-P304+P340-P305+P351+P338-P312-P321-P332+P313-P337+P313-P340-P362-P403-P403+P233-P405-P501