methyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

• ChemBase ID: 21522
• Molecular Formular: C10H13NO2S
• Molecular Mass: 211.28072
• Monoisotopic Mass: 211.06669966
• SMILES: c1(c(sc2c1CCCC2)N)C(=O)OC
• Canonical SMILES: COC(=O)c1c(N)sc2c1CCCC2
• InChI: InChI=1S/C10H13NO2S/c1-13-10(12)8-6-4-2-3-5-7(6)14-9(8)11/h2-5,11H2,1H3
• InChIKey: DKYYKIHEIOOWRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• IUPAC Traditional name: methyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• Synonyms: Methyl 2-amino-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate; methyl 2-amino-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate; 2-Amino-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid methyl ester; Methyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate; 2-氨基-4,5,6,7-四氢苯并[b]噻吩-3-羧酸甲酯

Database IDs

• CAS Number: 108354-78-5
• MDL Number: MFCD00130099
• PubChem SID: 160984829
• PubChem CID: 2756552

CALCULATED PROPERTIES

• Acid pKa: 18.625015
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3289285
• LogD (pH = 7.4): 3.3289285
• Log P: 3.3289285
• Molar Refractivity: 56.4697 cm^3
• Polarizability: 21.069067 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126-129°C; 127 - 129°C
• Partition Coefficient: 1.727
• Hydrophobicity(logP): 3.435

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 95+%; 98%