4,5-dihydro-1,3-thiazol-2-amine hydrochloride

• ChemBase ID: 6996
• Molecular Formular: C3H7ClN2S
• Molecular Mass: 138.61908
• Monoisotopic Mass: 138.00184691
• SMILES: Cl.C1N=C(SC1)N
• Canonical SMILES: NC1=NCCS1.Cl
• InChI: InChI=1S/C3H6N2S.ClH/c4-3-5-1-2-6-3;/h1-2H2,(H2,4,5);1H
• InChIKey: CODJLHDDIDUKMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dihydro-1,3-thiazol-2-amine hydrochloride
• IUPAC Traditional name: 2-aminothiazoline hydrochloride
• Synonyms: 2-Amino-2-thiazoline hydrochloride; 2-Aminothiazoline hydrochloride; 2-Amino-2-thiazoline hydrochloride; 2-氨基-2-噻唑啉 盐酸盐

Database IDs

• CAS Number: 3882-98-2
• EC Number: 223-416-6
• MDL Number: MFCD00012709
• PubChem SID: 24855991; 160970303
• PubChem CID: 520926

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.1918666
• LogD (pH = 7.4): -1.5804443
• Log P: 0.2059262
• Molar Refractivity: 27.6953 cm^3
• Polarizability: 10.485844 Å^3
• Polar Surface Area: 38.38 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 200-202 °C(lit.); 204-205°C

Safety Information

• German water hazard class: 3
• TSCA Listed: false

Product Information

• Purity: 98%; 99%
• Empirical Formula (Hill Notation): C3H6N2S · HCl

DETAILS

Sigma Aldrich - 263729

Packaging
5, 250 g in glass bottle