3-methyl-1,2-thiazol-5-amine hydrochloride

• ChemBase ID: 144924
• Molecular Formular: C4H7ClN2S
• Molecular Mass: 150.62978
• Monoisotopic Mass: 150.00184691
• SMILES: Cc1cc(sn1)N.Cl
• Canonical SMILES: Cc1nsc(c1)N.Cl
• InChI: InChI=1S/C4H6N2S.ClH/c1-3-2-4(5)7-6-3;/h2H,5H2,1H3;1H
• InChIKey: ZRTGHKVPFXNDHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1,2-thiazol-5-amine hydrochloride
• IUPAC Traditional name: 3-methyl-1,2-thiazol-5-amine hydrochloride
• Synonyms: 5-Amino-3-methyl-isothiazole hydrochloride; 3-Methyl-5-isothiazolamine Hydrochloride; 5-Amino-3-methylisothiazole Hydrochloride; 3-methylisothiazol-5-amine hydrochloride; 5-氨基-3-甲基异噻唑 盐酸盐

Database IDs

• CAS Number: 52547-00-9
• EC Number: 257-997-2
• MDL Number: MFCD00012716
• Beilstein Number: 3689447
• PubChem SID: 162239136; 24849552; 24846190
• PubChem CID: 2723918

CALCULATED PROPERTIES

• Acid pKa: 19.502537
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.33199728
• LogD (pH = 7.4): 0.4102055
• Log P: 0.41129947
• Molar Refractivity: 30.4508 cm^3
• Polarizability: 11.034029 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 239 - 241°C; 300 °C(lit.)
• Hydrophobicity(logP): 0.643

Safety Information

• RTECS: NX8150300
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥90% (AT); 95%; 97%
• Grade: technical
• Salt Data: HCl
• Impurities: ~10% NH4Cl
• Empirical Formula (Hill Notation): C4H6N2S · HCl

DETAILS

Sigma Aldrich - 155640

Packaging
5, 25 g in glass bottle
Application
Used for pharmacological studies as a precursor for:
• MMP12 inhibitors1
• Aurora kinase inhibitors2
• N-Heterocyclic indolyl glyoxylamides as anticancer agents3

Sigma Aldrich - 08493

Application
Used for pharmacological studies as a precursor for:
• MMP12 inhibitors1
• Aurora kinase inhibitors2
• N-Heterocyclic indolyl glyoxylamides as anticancer agents3