2-[(3-chloro-1-benzothiophen-2-yl)formamido]acetic acid

• ChemBase ID: 11255
• Molecular Formular: C11H8ClNO3S
• Molecular Mass: 269.70412
• Monoisotopic Mass: 268.9913418
• SMILES: c1(sc2c(c1Cl)cccc2)C(=O)NCC(=O)O
• Canonical SMILES: OC(=O)CNC(=O)c1sc2c(c1Cl)cccc2
• InChI: InChI=1S/C11H8ClNO3S/c12-9-6-3-1-2-4-7(6)17-10(9)11(16)13-5-8(14)15/h1-4H,5H2,(H,13,16)(H,14,15)
• InChIKey: LLLITEMJLQKDAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-chloro-1-benzothiophen-2-yl)formamido]acetic acid
• IUPAC Traditional name: [(3-chloro-1-benzothiophen-2-yl)formamido]acetic acid
• Synonyms: [(3-Chloro-benzo[b]thiophene-2-carbonyl)-amino]-acetic acid

Database IDs

• MDL Number: MFCD00205935
• PubChem SID: 160974562
• PubChem CID: 694661

CALCULATED PROPERTIES

• Acid pKa: 3.9164186
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.54818034
• LogD (pH = 7.4): -1.0669775
• Log P: 2.1380544
• Molar Refractivity: 64.0467 cm^3
• Polarizability: 25.519989 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.871

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%