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

• ChemBase ID: 26306
• Molecular Formular: C11H15NO2S
• Molecular Mass: 225.3073
• Monoisotopic Mass: 225.08234973
• SMILES: c1(c(sc2c1CCCCC2)N)C(=O)OC
• Canonical SMILES: COC(=O)c1c(N)sc2c1CCCCC2
• InChI: InChI=1S/C11H15NO2S/c1-14-11(13)9-7-5-3-2-4-6-8(7)15-10(9)12/h2-6,12H2,1H3
• InChIKey: BDPLKEMLVDUYRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01114967
• PubChem SID: 160989613
• PubChem CID: 2756554

CALCULATED PROPERTIES

• Acid pKa: 18.625126
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.773497
• LogD (pH = 7.4): 3.773497
• Log P: 3.773497
• Molar Refractivity: 61.0707 cm^3
• Polarizability: 22.89977 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95 - 97°C
• Partition Coefficient: 2.169
• Hydrophobicity(logP): 3.994

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%