4-(piperidin-1-ylmethyl)-1,3-thiazol-2-amine dihydrochloride

• ChemBase ID: 12708
• Molecular Formular: C9H17Cl2N3S
• Molecular Mass: 270.22238
• Monoisotopic Mass: 269.05202392
• SMILES: c1(nc(sc1)N)CN1CCCCC1.Cl.Cl
• Canonical SMILES: Nc1scc(n1)CN1CCCCC1.Cl.Cl
• InChI: InChI=1S/C9H15N3S.2ClH/c10-9-11-8(7-13-9)6-12-4-2-1-3-5-12;;/h7H,1-6H2,(H2,10,11);2*1H
• InChIKey: BPSZIEZNIFGMDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(piperidin-1-ylmethyl)-1,3-thiazol-2-amine dihydrochloride
• IUPAC Traditional name: 4-(piperidin-1-ylmethyl)-1,3-thiazol-2-amine dihydrochloride
• Synonyms: 4-Piperidin-1-ylmethyl-thiazol-2-ylamine dihydrochloride

Database IDs

• CAS Number: 17386-10-6
• MDL Number: MFCD22199246
• PubChem SID: 160976015
• PubChem CID: 70789243

CALCULATED PROPERTIES

• Acid pKa: 16.67378
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6567636
• LogD (pH = 7.4): 0.9907545
• Log P: 1.3605975
• Molar Refractivity: 55.6026 cm^3
• Polarizability: 21.082745 Å^3
• Polar Surface Area: 42.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false