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

• ChemBase ID: 75958
• Molecular Formular: C10H12Cl2N2OS
• Molecular Mass: 279.18608
• Monoisotopic Mass: 278.00473937
• SMILES: s1cc(CN)nc1c1cc(ccc1)Cl.O.Cl
• Canonical SMILES: NCc1csc(n1)c1cccc(c1)Cl.O.Cl
• InChI: InChI=1S/C10H9ClN2S.ClH.H2O/c11-8-3-1-2-7(4-8)10-13-9(5-12)6-14-10;;/h1-4,6H,5,12H2;1H;1H2
• InChIKey: SYKQAMBYYFRYFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(3-chlorophenyl)-1,3-thiazol-4-yl]methanamine hydrate hydrochloride
• IUPAC Traditional name: [2-(3-chlorophenyl)-1,3-thiazol-4-yl]methanamine hydrate hydrochloride
• Synonyms: [2-(3-Chlorophenyl)-1,3-thiazol-4-yl]methylamine hydrochloride monohydrate; 4-(Aminomethyl)-2-(3-chlorophenyl)-1,3-thiazole hydrochloride monohydrate 97%

Database IDs

• CAS Number: 690632-12-3
• MDL Number: MFCD05865126
• PubChem SID: 162040876
• PubChem CID: 2794735

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

Physical Property

• Melting Point: 207-210°C

Safety Information

• Storage Warning: Irritant