(1,3-thiazol-4-yl)methanamine hydrochloride

• ChemBase ID: 811067
• Molecular Formular: C4H7ClN2S
• Molecular Mass: 150.62978
• Monoisotopic Mass: 150.00184691
• SMILES: Cl.NCc1ncsc1
• Canonical SMILES: NCc1cscn1.Cl
• InChI: InChI=1S/C4H6N2S.ClH/c5-1-4-2-7-3-6-4;/h2-3H,1,5H2;1H
• InChIKey: CPKXTRRWXZPGDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1,3-thiazol-4-yl)methanamine hydrochloride
• IUPAC Traditional name: 1,3-thiazol-4-ylmethanamine hydrochloride
• Synonyms: C-THIAZOL-4-YL-METHYLAMINE HYDROCHLORIDE

Database IDs

• CAS Number: 117043-86-4

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

Product Information

• Purity: 98%