7-chlorothieno[3,2-b]pyridine; oxalic acid

• ChemBase ID: 64929
• Molecular Formular: C9H6ClNO4S
• Molecular Mass: 259.66624
• Monoisotopic Mass: 258.97060636
• SMILES: c1cc(c2c(n1)ccs2)Cl.C(=O)(C(=O)O)O
• Canonical SMILES: OC(=O)C(=O)O.Clc1ccnc2c1scc2
• InChI: InChI=1S/C7H4ClNS.C2H2O4/c8-5-1-3-9-6-2-4-10-7(5)6;3-1(4)2(5)6/h1-4H;(H,3,4)(H,5,6)
• InChIKey: VBXPQNIUZALZDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chlorothieno[3,2-b]pyridine; oxalic acid
• IUPAC Traditional name: 7-chlorothieno[3,2-b]pyridine; oxalic acid
• Synonyms: 7-Chlorothieno[3,2-b]pyridine oxalic acid; 7-Chlorothieno[3,2-b]pyridine oxalate

Database IDs

• CAS Number: 1187830-60-9
• MDL Number: MFCD11846193
• PubChem SID: 162030668
• PubChem CID: 56776993

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6210573
• LogD (pH = 7.4): 2.6214876
• Log P: 2.621493
• Molar Refractivity: 41.674 cm^3
• Polarizability: 17.487299 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%