(2-phenyl-1,3-thiazol-4-yl)methanamine

• ChemBase ID: 24531
• Molecular Formular: C10H10N2S
• Molecular Mass: 190.2648
• Monoisotopic Mass: 190.05646933
• SMILES: n1c(scc1CN)c1ccccc1
• Canonical SMILES: NCc1csc(n1)c1ccccc1
• InChI: InChI=1S/C10H10N2S/c11-6-9-7-13-10(12-9)8-4-2-1-3-5-8/h1-5,7H,6,11H2
• InChIKey: PMFCMLGAPHZRTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-phenyl-1,3-thiazol-4-yl)methanamine
• IUPAC Traditional name: (2-phenyl-1,3-thiazol-4-yl)methanamine
• Synonyms: [4-(Aminomethyl)-1,3-thiazol-2-yl]benzene; 4-(Aminomethyl)-2-phenyl-1,3-thiazole; 1-(2-phenyl-1,3-thiazol-4-yl)methanamine; (2-phenyl-1,3-thiazol-4-yl)methanamine; (2-Phenyl-1,3-thiazol-4-yl)methylamine; (2-phenylthiazol-4-yl)methanamine

Database IDs

• CAS Number: 165736-03-8
• MDL Number: MFCD02682055
• PubChem SID: 160987838
• PubChem CID: 736526

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.7092002
• LogD (pH = 7.4): 0.95335394
• Log P: 1.8640492
• Molar Refractivity: 64.3192 cm^3
• Polarizability: 21.754086 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 118-122°C
• Hydrophobicity(logP): 1.536

Safety Information

• Storage Warning: Corrosive/Store under Argon/Keep Cold; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 97%