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

• ChemBase ID: 55123
• Molecular Formular: C8H16Cl2N2S
• Molecular Mass: 243.19704
• Monoisotopic Mass: 242.04112488
• SMILES: s1c(nc(c1C)C)C(CC)N.Cl.Cl
• Canonical SMILES: CCC(c1sc(c(n1)C)C)N.Cl.Cl
• InChI: InChI=1S/C8H14N2S.2ClH/c1-4-7(9)8-10-5(2)6(3)11-8;;/h7H,4,9H2,1-3H3;2*1H
• InChIKey: ROXWOEZIBPVWJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(dimethyl-1,3-thiazol-2-yl)propan-1-amine dihydrochloride
• IUPAC Traditional name: 1-(dimethyl-1,3-thiazol-2-yl)propan-1-amine dihydrochloride
• Synonyms: [1-(4,5-Dimethyl-1,3-thiazol-2-yl)propyl]amine dihydrochloride

Database IDs

• CAS Number: 1017132-19-2
• MDL Number: MFCD18205881
• PubChem SID: 162059886
• PubChem CID: 50944256

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.9847471
• LogD (pH = 7.4): 0.6248254
• Log P: 1.6994911
• Molar Refractivity: 47.7325 cm^3
• Polarizability: 18.669523 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