1,3-thiazol-4-ylmethanamine

• ChemBase ID: 266174
• Molecular Formular: C4H6N2S
• Molecular Mass: 114.16884
• Monoisotopic Mass: 114.0251692
• SMILES: n1c(csc1)CN
• Canonical SMILES: NCc1cscn1
• InChI: InChI=1S/C4H6N2S/c5-1-4-2-7-3-6-4/h2-3H,1,5H2
• InChIKey: YFEQTUUFQKDATK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-thiazol-4-ylmethanamine
• IUPAC Traditional name: 1,3-thiazol-4-ylmethanamine
• Synonyms: 1,3-thiazol-4-ylmethanamine; (1,3-thiazol-4-ylmethyl)amine

Database IDs

• CAS Number: 16188-30-0
• MDL Number: MFCD06797207
• PubChem SID: 164322084
• PubChem CID: 15063652

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.718759
• LogD (pH = 7.4): -1.0513809
• Log P: -0.16072108
• Molar Refractivity: 29.2176 cm^3
• Polarizability: 11.481027 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.562

Product Information

• Purity: 95%