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

• ChemBase ID: 30855
• Molecular Formular: C11H13ClN2S
• Molecular Mass: 240.75232
• Monoisotopic Mass: 240.04879711
• SMILES: c1(nc(cs1)C)c1cc(CN)ccc1.Cl
• Canonical SMILES: NCc1cccc(c1)c1scc(n1)C.Cl
• InChI: InChI=1S/C11H12N2S.ClH/c1-8-7-14-11(13-8)10-4-2-3-9(5-10)6-12;/h2-5,7H,6,12H2,1H3;1H
• InChIKey: WXALZBHENGKXST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(4-methyl-1,3-thiazol-2-yl)phenyl]methanamine hydrochloride
• IUPAC Traditional name: [3-(4-methyl-1,3-thiazol-2-yl)phenyl]methanamine hydrochloride
• Synonyms: 3-(4-Methyl-thiazol-2-yl)-benzylamine hydrochloride; (3-(4-methylthiazol-2-yl)phenyl)methanamine hydrochloride

Database IDs

• MDL Number: MFCD11506515
• PubChem SID: 160994162
• PubChem CID: 46736454

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.056159
• LogD (pH = 7.4): 0.0056826524
• Log P: 1.9139475
• Molar Refractivity: 69.4329 cm^3
• Polarizability: 23.51021 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Salt Data: HCl