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

• ChemBase ID: 69254
• Molecular Formular: C10H10N2S
• Molecular Mass: 190.2648
• Monoisotopic Mass: 190.05646933
• SMILES: NCc1ccc(cc1)c1sccn1
• Canonical SMILES: NCc1ccc(cc1)c1nccs1
• InChI: InChI=1S/C10H10N2S/c11-7-8-1-3-9(4-2-8)10-12-5-6-13-10/h1-6H,7,11H2
• InChIKey: MWGGYXKCGLWOGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(1,3-thiazol-2-yl)phenyl]methanamine
• IUPAC Traditional name: [4-(1,3-thiazol-2-yl)phenyl]methanamine
• Synonyms: [4-(1,3-thiazol-2-yl)benzyl]amine hydrocloride; [4-(1,3-Thiazol-2-yl)phenyl]methylamine

Database IDs

• CAS Number: 672324-87-7
• MDL Number: MFCD09025834; MFCD14525839
• PubChem SID: 162034981
• PubChem CID: 21066395

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.1951125
• LogD (pH = 7.4): -0.17862596
• Log P: 1.7825773
• Molar Refractivity: 64.8414 cm^3
• Polarizability: 21.751242 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.023

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

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