methyl 2-(2-chloroacetamido)-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-3-carboxylate

• ChemBase ID: 26878
• Molecular Formular: C13H16ClNO3S
• Molecular Mass: 301.78904
• Monoisotopic Mass: 301.05394206
• SMILES: c1(c(c2c(s1)CCCCC2)C(=O)OC)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1sc2c(c1C(=O)OC)CCCCC2
• InChI: InChI=1S/C13H16ClNO3S/c1-18-13(17)11-8-5-3-2-4-6-9(8)19-12(11)15-10(16)7-14/h2-7H2,1H3,(H,15,16)
• InChIKey: QHLZGKBAMUAJHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(2-chloroacetamido)-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-3-carboxylate
• IUPAC Traditional name: methyl 2-(2-chloroacetamido)-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-3-carboxylate
• Synonyms: Methyl 2-[(chloroacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate; 2-(2-Chloro-acetylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylic acid methyl ester

Database IDs

• MDL Number: MFCD01357147
• PubChem SID: 160990185
• PubChem CID: 3864537

CALCULATED PROPERTIES

• Acid pKa: 10.032585
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.3774652
• LogD (pH = 7.4): 4.376517
• Log P: 4.377477
• Molar Refractivity: 75.9865 cm^3
• Polarizability: 28.571045 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110 - 112°C
• Hydrophobicity(logP): 4.077

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%