methyl 4-chloro-1H-pyrrolo[3,2-c]pyridine-2-carboxylate

• ChemBase ID: 43626
• Molecular Formular: C9H7ClN2O2
• Molecular Mass: 210.61708
• Monoisotopic Mass: 210.01960515
• SMILES: c12cc([nH]c1ccnc2Cl)C(=O)OC
• Canonical SMILES: COC(=O)c1cc2c([nH]1)ccnc2Cl
• InChI: InChI=1S/C9H7ClN2O2/c1-14-9(13)7-4-5-6(12-7)2-3-11-8(5)10/h2-4,12H,1H3
• InChIKey: NFEOJQQNFBVATP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-chloro-1H-pyrrolo[3,2-c]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 4-chloro-1H-pyrrolo[3,2-c]pyridine-2-carboxylate
• Synonyms: Methyl 4-chloro-1H-pyrrolo[3,2-c]pyridine-2-carboxylate; METHYL 4-CHLORO-5-AZAINDOLE-2-CARBOXYLATE

Database IDs

• CAS Number: 688357-19-9
• MDL Number: MFCD09870065
• PubChem SID: 162048389
• PubChem CID: 26599236

CALCULATED PROPERTIES

• Acid pKa: 8.650976
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5888424
• LogD (pH = 7.4): 1.581137
• Log P: 1.6020353
• Molar Refractivity: 52.7565 cm^3
• Polarizability: 21.027418 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 224 - 225 °C; 224-225°C

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; >97%; 98%