[2-(propan-2-yl)-1,3-thiazol-4-yl]methanamine dihydrochloride

• ChemBase ID: 64198
• Molecular Formular: C7H14Cl2N2S
• Molecular Mass: 229.17046
• Monoisotopic Mass: 228.02547482
• SMILES: n1c(scc1CN)C(C)C.Cl.Cl
• Canonical SMILES: NCc1csc(n1)C(C)C.Cl.Cl
• InChI: InChI=1S/C7H12N2S.2ClH/c1-5(2)7-9-6(3-8)4-10-7;;/h4-5H,3,8H2,1-2H3;2*1H
• InChIKey: FFYQRDDCOHMJTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(propan-2-yl)-1,3-thiazol-4-yl]methanamine dihydrochloride
• IUPAC Traditional name: (2-isopropyl-1,3-thiazol-4-yl)methanamine dihydrochloride
• Synonyms: [2-(Prop-2-yl)-1,3-thiazol-4-yl]methylamine dihydrochloride; 4-(Aminomethyl)-2-isopropyl-1,3-thiazole dihydrochloride; (2-Isopropylthiazol-4-yl)methanamine dihydrochloride; 4-(Aminomethyl)-2-isopropylthiazole dihydrochloride

Database IDs

• CAS Number: 1171981-10-4
• MDL Number: MFCD08275729
• PubChem SID: 162029937
• PubChem CID: 44118206

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3790581
• LogD (pH = 7.4): 0.27942643
• Log P: 1.2058657
• Molar Refractivity: 42.8597 cm^3
• Polarizability: 16.909742 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 96%