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

• ChemBase ID: 78584
• Molecular Formular: C10H10N2S
• Molecular Mass: 190.2648
• Monoisotopic Mass: 190.05646933
• SMILES: n1c(c2cccc(c2)CN)scc1
• Canonical SMILES: NCc1cccc(c1)c1nccs1
• InChI: InChI=1S/C10H10N2S/c11-7-8-2-1-3-9(6-8)10-12-4-5-13-10/h1-6H,7,11H2
• InChIKey: UGCRMJJXRCJZHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(1,3-thiazol-2-yl)phenyl]methanamine
• IUPAC Traditional name: [3-(1,3-thiazol-2-yl)phenyl]methanamine
• Synonyms: [3-(1,3-thiazol-2-yl)phenyl]methylamine; [3-(1,3-thiazol-2-yl)benzyl]amined dihydrocloride; 2-[3-(Aminomethyl)phenyl]-1,3-thiazole; 3-(Thiazol-2-yl)benzylamine; [3-(1,3-Thiazol-2-yl)phenyl]methylamine 97+%

Database IDs

• CAS Number: 672324-88-8
• MDL Number: MFCD08741424
• PubChem SID: 162043347
• PubChem CID: 18525727

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.1876248
• LogD (pH = 7.4): -0.1256816
• Log P: 1.7825773
• Molar Refractivity: 64.8414 cm^3
• Polarizability: 21.751556 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 124-126°C/0.2mm
• Partition Coefficient: 1.06

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 95+%; 97%
• Salt Data: 2 HCl