dimethyl-1,3-thiazol-2-amine hydrochloride

• ChemBase ID: 150561
• Molecular Formular: C5H9ClN2S
• Molecular Mass: 164.65636
• Monoisotopic Mass: 164.01749698
• SMILES: Cc1c(sc(n1)N)C.Cl
• Canonical SMILES: Nc1sc(c(n1)C)C.Cl
• InChI: InChI=1S/C5H8N2S.ClH/c1-3-4(2)8-5(6)7-3;/h1-2H3,(H2,6,7);1H
• InChIKey: XYTUTNQRQLAZLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl-1,3-thiazol-2-amine hydrochloride
• IUPAC Traditional name: dimethyl-1,3-thiazol-2-amine hydrochloride
• Synonyms: 4,5-Dimethylthiazol-2-amine hydrochloride; 4,5-dimethyl-1,3-thiazol-2-amine hydrochloride; 2-Amino-4,5-dimethylthiazole hydrochloride; 2-氨基-4,5-二甲基噻唑 盐酸盐

Database IDs

• CAS Number: 71574-33-9
• MDL Number: MFCD00012711
• PubChem SID: 162244722; 24850481
• PubChem CID: 16211387

CALCULATED PROPERTIES

• Acid pKa: 17.92066
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.99507034
• LogD (pH = 7.4): 1.2597964
• Log P: 1.2645936
• Molar Refractivity: 35.0879 cm^3
• Polarizability: 12.777794 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 263 - 265°C; 273-274 °C (dec.)(lit.)
• Hydrophobicity(logP): 0.0

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-37/38-41
• Safety Statements: 26-39
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C5H8N2S · HCl

DETAILS

Sigma Aldrich - 174408

Packaging
10, 50 g in poly bottle