2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethan-1-amine

• ChemBase ID: 306996
• Molecular Formular: C6H9ClN2S
• Molecular Mass: 176.66706
• Monoisotopic Mass: 176.01749698
• SMILES: s1c(c(nc1CCN)C)Cl
• Canonical SMILES: NCCc1nc(c(s1)Cl)C
• InChI: InChI=1S/C6H9ClN2S/c1-4-6(7)10-5(9-4)2-3-8/h2-3,8H2,1H3
• InChIKey: WHCCFMJFEKJTIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethan-1-amine
• IUPAC Traditional name: 2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethanamine
• Synonyms: 2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethanamine

Database IDs

• CAS Number: 915924-00-4
• MDL Number: MFCD08691471

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.0079103
• LogD (pH = 7.4): -0.99190307
• Log P: 0.969397
• Molar Refractivity: 42.3224 cm^3
• Polarizability: 16.9722 Å^3
• Polar Surface Area: 38.91 Å^2