5-chloro-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid

HCID 44630705

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Basic information

CAS: 800401-84-7
Standard SMILES: O=C(O)c1cc2cc(Cl)cnc2[nH]1
InChIKey: YMSGAOPCRLRFMT-UHFFFAOYSA-N
Molecular formula: C8H5ClN2O2
Average molar mass: 196.59 g/mol
Monoisotopic mass: 196.00395508

Names & identifiers

Preferred name: 5-chloro-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid
IUPAC: 5-chloro-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid
English name: 1H-Pyrrolo[2,3-b]pyridine-2-carboxylic acid, 5-chloro-
Molecular formula: C8H5ClN2O2
Molecular weight: 196.59

Names & synonyms

5-chloro-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid800401-84-7DTXSID406600015-Chloro-1H-pyrrolo(2,3-b)pyridine-2-carboxylic acidRefChem:302255DTXCID10610750690-942-4MFCD098786895-chloro-1H-pyrrolo[2,3-b]pyridine-2-carboxylicacid1H-PYRROLO[2,3-B]PYRIDINE-2-CARBOXYLIC ACID, 5-CHLORO-5-CHLORO-7-AZAINDOLE-2-CARBOXYLIC ACID5-chloro-1H-pyrrolo[2

Show more names

5-chloro-1H-pyrrolo[2,3-b]pyridine-2-carbo×ylic acid5-chloro-3H-pyrrolo[2,3-b]pyridine-2-carboxylic acid5-CHLORO-1H-PYRROLO[2,3-B]PYRIDINE-2-CARBOXYLI 800401-84-7

3-b]pyridine-2-carboxylicacidSCHEMBL2106960YMSGAOPCRLRFMT-UHFFFAOYSA-NSC2521AKOS006310154FF-0745PB13183SY006971

Database identifiers

CAS: 800401-84-7
PubChem CID: 44630705
DTXSID: DTXSID40660001
EC Number: 690-942-4

Properties

Computed structural properties

XLogP: 1.8
Topological polar surface area: 66 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 13
Formal charge: 0
Complexity: 224

Physicochemical properties

Density: 1.644 · 1.644±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
pka: 3.84 · 3.84±0.30(Predicted)
Appearance: Off-white to light yellow Solid
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 332 · H332-H302-H312
Precautionary statements: 261 · P261-P271-P304+P340-P312-P280-P302+P352-P312-P322-P363-P501-P264-P270-P301+P312-P330-P501
HazardClass: IRRITANT

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

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

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

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

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

Signal word: Warning
Symbol(GHS): GHS07
hazard_class: IRRITANT
Hazard statements: H332-H302-H312
Precautionary statements: P261-P271-P304+P340-P312-P280-P302+P352-P312-P322-P363-P501-P264-P270-P301+P312-P330-P501