(2-chloro-1,3-thiazol-5-yl)methanamine hydrochloride

• ChemBase ID: 66615
• Molecular Formular: C4H6Cl2N2S
• Molecular Mass: 185.07484
• Monoisotopic Mass: 183.96287456
• SMILES: s1c(ncc1CN)Cl.Cl
• Canonical SMILES: NCc1cnc(s1)Cl.Cl
• InChI: InChI=1S/C4H5ClN2S.ClH/c5-4-7-2-3(1-6)8-4;/h2H,1,6H2;1H
• InChIKey: QWCUHOCIRYNOOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-chloro-1,3-thiazol-5-yl)methanamine hydrochloride
• IUPAC Traditional name: (2-chloro-1,3-thiazol-5-yl)methanamine hydrochloride
• Synonyms: (2-Chlorothiazol-5-yl)methylamine hydrochloride

Database IDs

• CAS Number: 153471-67-1
• MDL Number: MFCD09039253
• PubChem SID: 162032352
• PubChem CID: 18349540

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.7093925
• LogD (pH = 7.4): -0.030387376
• Log P: 0.8042608
• Molar Refractivity: 34.5498 cm^3
• Polarizability: 13.531356 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%