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

• ChemBase ID: 269269
• Molecular Formular: C7H14Cl2N2S
• Molecular Mass: 229.17046
• Monoisotopic Mass: 228.02547482
• SMILES: n1c(scc1)CCCCN.Cl.Cl
• Canonical SMILES: NCCCCc1nccs1.Cl.Cl
• InChI: InChI=1S/C7H12N2S.2ClH/c8-4-2-1-3-7-9-5-6-10-7;;/h5-6H,1-4,8H2;2*1H
• InChIKey: WGUCTLVQOJBTAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1,3-thiazol-2-yl)butan-1-amine dihydrochloride
• IUPAC Traditional name: 4-(1,3-thiazol-2-yl)butan-1-amine dihydrochloride
• Synonyms: 4-(1,3-thiazol-2-yl)butan-1-amine dihydrochloride

Database IDs

• MDL Number: MFCD16817539
• PubChem SID: 164325179
• PubChem CID: 50988426

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.2262754
• LogD (pH = 7.4): -1.8028009
• Log P: 0.80121607
• Molar Refractivity: 43.1222 cm^3
• Polarizability: 16.911882 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.685

Product Information

• Purity: 95%