[2-(3-chlorophenyl)-1,3-thiazol-4-yl]methanamine hydrochloride

• ChemBase ID: 101755
• Molecular Formular: C10H10Cl2N2S
• Molecular Mass: 261.1708
• Monoisotopic Mass: 259.99417469
• SMILES: n1c(scc1CN)c1cc(Cl)ccc1.Cl
• Canonical SMILES: NCc1csc(n1)c1cccc(c1)Cl.Cl
• InChI: InChI=1S/C10H9ClN2S.ClH/c11-8-3-1-2-7(4-8)10-13-9(5-12)6-14-10;/h1-4,6H,5,12H2;1H
• InChIKey: DBEFCUHDXFEPSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(3-chlorophenyl)-1,3-thiazol-4-yl]methanamine hydrochloride
• IUPAC Traditional name: [2-(3-chlorophenyl)-1,3-thiazol-4-yl]methanamine hydrochloride
• Synonyms: [2-(3-chlorophenyl)-1,3-thiazol-4-yl]methanamine hydrochloride monohydrate; [2-(3-CHLOROPHENYL)-1,3-THIAZOL-4-YL]METHANAMINE HYDROCHLORIDE

Database IDs

• CAS Number: 690632-12-3
• MDL Number: MFCD05865126
• PubChem SID: 162088871
• PubChem CID: 24229776

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.10406848
• LogD (pH = 7.4): 1.5588499
• Log P: 2.4680939
• Molar Refractivity: 69.124 cm^3
• Polarizability: 23.606022 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%; 98%