1,3-thiazol-5-ylmethanamine hydrochloride

• ChemBase ID: 101861
• Molecular Formular: C4H7ClN2S
• Molecular Mass: 150.62978
• Monoisotopic Mass: 150.00184691
• SMILES: n1csc(c1)CN.Cl
• Canonical SMILES: NCc1cncs1.Cl
• InChI: InChI=1S/C4H6N2S.ClH/c5-1-4-2-6-3-7-4;/h2-3H,1,5H2;1H
• InChIKey: WZJFBMHEYMPACF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-thiazol-5-ylmethanamine hydrochloride; (1,3-thiazol-5-yl)methanamine hydrochloride
• IUPAC Traditional name: 1,3-thiazol-5-ylmethanamine hydrochloride
• Synonyms: 1,3-thiazol-5-ylmethylamine hydrochloride; thiazol-5-ylmethanamine hydrochloride; Thiazol-5-yl-methylamine hydrochloride

Database IDs

• CAS Number: 131052-46-5
• MDL Number: MFCD06738808
• PubChem SID: 162088678
• PubChem CID: 17750968

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.739787
• LogD (pH = 7.4): -1.1003946
• Log P: -0.10975355
• Molar Refractivity: 29.5239 cm^3
• Polarizability: 11.482743 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 96%; 97%