3-(4-methyl-1,3-thiazol-2-yl)propan-1-amine dihydrochloride

• ChemBase ID: 55120
• Molecular Formular: C7H14Cl2N2S
• Molecular Mass: 229.17046
• Monoisotopic Mass: 228.02547482
• SMILES: s1c(nc(c1)C)CCCN.Cl.Cl
• Canonical SMILES: NCCCc1scc(n1)C.Cl.Cl
• InChI: InChI=1S/C7H12N2S.2ClH/c1-6-5-10-7(9-6)3-2-4-8;;/h5H,2-4,8H2,1H3;2*1H
• InChIKey: CSJHCQDRYAUEQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methyl-1,3-thiazol-2-yl)propan-1-amine dihydrochloride
• IUPAC Traditional name: 3-(4-methyl-1,3-thiazol-2-yl)propan-1-amine dihydrochloride
• Synonyms: [3-(4-Methyl-1,3-thiazol-2-yl)propyl]amine dihydrochloride

Database IDs

• CAS Number: 112086-66-5
• MDL Number: MFCD18205890
• PubChem SID: 162059883
• PubChem CID: 47000660

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.5345068
• LogD (pH = 7.4): -2.0077157
• Log P: 0.4880176
• Molar Refractivity: 43.1127 cm^3
• Polarizability: 16.828869 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false