(2-cyclopropyl-4-methyl-1,3-thiazol-5-yl)methanamine dihydrochloride

• ChemBase ID: 55353
• Molecular Formular: C8H14Cl2N2S
• Molecular Mass: 241.18116
• Monoisotopic Mass: 240.02547482
• SMILES: c1(nc(c(s1)CN)C)C1CC1.Cl.Cl
• Canonical SMILES: NCc1sc(nc1C)C1CC1.Cl.Cl
• InChI: InChI=1S/C8H12N2S.2ClH/c1-5-7(4-9)11-8(10-5)6-2-3-6;;/h6H,2-4,9H2,1H3;2*1H
• InChIKey: VZOYZBDAYQKDPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-cyclopropyl-4-methyl-1,3-thiazol-5-yl)methanamine dihydrochloride
• IUPAC Traditional name: (2-cyclopropyl-4-methyl-1,3-thiazol-5-yl)methanamine dihydrochloride
• Synonyms: [(2-Cyclopropyl-4-methyl-1,3-thiazol-5-yl)methyl]-amine dihydrochloride

Database IDs

• MDL Number: MFCD16620363
• PubChem SID: 162060116
• PubChem CID: 56773559

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.8734154
• LogD (pH = 7.4): -0.36596665
• Log P: 0.9244776
• Molar Refractivity: 45.9553 cm^3
• Polarizability: 17.943333 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false