5-chloro-2-methyl-1-benzothiophen-3-amine

• ChemBase ID: 236944
• Molecular Formular: C9H8ClNS
• Molecular Mass: 197.68452
• Monoisotopic Mass: 197.00659794
• SMILES: c12c(c(sc1ccc(c2)Cl)C)N
• Canonical SMILES: Clc1ccc2c(c1)c(N)c(s2)C
• InChI: InChI=1S/C9H8ClNS/c1-5-9(11)7-4-6(10)2-3-8(7)12-5/h2-4H,11H2,1H3
• InChIKey: RDCHLFOAZUGUPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-methyl-1-benzothiophen-3-amine
• IUPAC Traditional name: 5-chloro-2-methyl-1-benzothiophen-3-amine
• Synonyms: 5-chloro-2-methyl-1-benzothiophen-3-amine

Database IDs

• MDL Number: MFCD22196636
• PubChem SID: 164292854
• PubChem CID: 71755818

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.27025
• LogD (pH = 7.4): 3.27025
• Log P: 3.27025
• Molar Refractivity: 53.9596 cm^3
• Polarizability: 21.229607 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.396

Product Information

• Purity: 95%