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

• ChemBase ID: 231502
• Molecular Formular: C13H19NO2S
• Molecular Mass: 253.36046
• Monoisotopic Mass: 253.11364985
• SMILES: c1(c(sc2c1CCC(C2)C)N)C(=O)OC(C)C
• Canonical SMILES: CC1CCc2c(C1)sc(c2C(=O)OC(C)C)N
• InChI: InChI=1S/C13H19NO2S/c1-7(2)16-13(15)11-9-5-4-8(3)6-10(9)17-12(11)14/h7-8H,4-6,14H2,1-3H3
• InChIKey: PMEGAOJOWAZQLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 2-amino-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• IUPAC Traditional name: isopropyl 2-amino-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• Synonyms: 2-Amino-6-methyl-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid isopropyl ester

Database IDs

• MDL Number: MFCD00783380
• PubChem SID: 164287412
• PubChem CID: 2850256

CALCULATED PROPERTIES

• Acid pKa: 18.587004
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.3893304
• LogD (pH = 7.4): 4.3893304
• Log P: 4.3893304
• Molar Refractivity: 70.1857 cm^3
• Polarizability: 26.566963 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.792

Product Information

• Purity: 95%