1,3-thiazole-2,4-diamine hydrochloride

• ChemBase ID: 252261
• Molecular Formular: C3H6ClN3S
• Molecular Mass: 151.61784
• Monoisotopic Mass: 150.99709589
• SMILES: n1c(scc1N)N.Cl
• Canonical SMILES: Nc1scc(n1)N.Cl
• InChI: InChI=1S/C3H5N3S.ClH/c4-2-1-7-3(5)6-2;/h1H,4H2,(H2,5,6);1H
• InChIKey: PQAUAFCGXNRKIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-thiazole-2,4-diamine hydrochloride
• IUPAC Traditional name: 1,3-thiazole-2,4-diamine hydrochloride
• Synonyms: 1,3-thiazole-2,4-diamine hydrochloride

Database IDs

• CAS Number: 67355-26-4
• MDL Number: MFCD01438626
• PubChem SID: 164308171
• PubChem CID: 118994

CALCULATED PROPERTIES

• Acid pKa: 16.894064
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.09325
• LogD (pH = 7.4): 0.25044304
• Log P: 0.25289422
• Molar Refractivity: 30.454 cm^3
• Polarizability: 10.433385 Å^3
• Polar Surface Area: 64.93 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 249 - 251°C
• Hydrophobicity(logP): -0.028

Product Information

• Purity: 95%
• Salt Data: HCl