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

• ChemBase ID: 269254
• Molecular Formular: C6H12Cl2N2S
• Molecular Mass: 215.14388
• Monoisotopic Mass: 214.00982475
• SMILES: n1c(scc1)CCCN.Cl.Cl
• Canonical SMILES: NCCCc1nccs1.Cl.Cl
• InChI: InChI=1S/C6H10N2S.2ClH/c7-3-1-2-6-8-4-5-9-6;;/h4-5H,1-3,7H2;2*1H
• InChIKey: YPLYRPYZMDDMRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,3-thiazol-2-yl)propan-1-amine dihydrochloride
• IUPAC Traditional name: 3-(1,3-thiazol-2-yl)propan-1-amine dihydrochloride
• Synonyms: 3-(1,3-thiazol-2-yl)propan-1-amine dihydrochloride

Database IDs

• MDL Number: MFCD16817532
• PubChem SID: 164325164
• PubChem CID: 13499357

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.6666741
• LogD (pH = 7.4): -2.139096
• Log P: 0.35664743
• Molar Refractivity: 38.5212 cm^3
• Polarizability: 15.073797 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.156

Product Information

• Purity: 95%