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

• ChemBase ID: 61642
• Molecular Formular: C8H5ClN2O2
• Molecular Mass: 196.5905
• Monoisotopic Mass: 196.00395509
• SMILES: c1([nH]c2c(c1)nc(cc2)Cl)C(=O)O
• Canonical SMILES: Clc1ccc2c(n1)cc([nH]2)C(=O)O
• InChI: InChI=1S/C8H5ClN2O2/c9-7-2-1-4-5(11-7)3-6(10-4)8(12)13/h1-3,10H,(H,12,13)
• InChIKey: LTAXMSVURJPVQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-1H-pyrrolo[3,2-b]pyridine-2-carboxylic acid
• IUPAC Traditional name: 5-chloro-1H-pyrrolo[3,2-b]pyridine-2-carboxylic acid
• Synonyms: 5-Chloro-1H-pyrrolo[3,2-b]pyridine-2-carboxylic acid; 5-Chloro-4-azaindole-2-carboxylic acid; 5-Chloro-1H-pyrrolo[3,2-b]pyridine-2-carboxylic acid; 5-氯-4-吖吲哚-2-羧酸

Database IDs

• CAS Number: 800401-63-2
• MDL Number: MFCD18261123
• PubChem SID: 162027383
• PubChem CID: 11665585

CALCULATED PROPERTIES

• Acid pKa: 3.6065953
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.24708907
• LogD (pH = 7.4): -1.6985079
• Log P: 1.6419916
• Molar Refractivity: 47.6154 cm^3
• Polarizability: 18.93604 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 300°C+; 300+ °C; ca 295°C dec.

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: >95%; 98%