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

• ChemBase ID: 113367
• Molecular Formular: C9H15N3S
• Molecular Mass: 197.3005
• Monoisotopic Mass: 197.0986685
• SMILES: n1c(scc1CN1CCCCC1)N
• Canonical SMILES: Nc1scc(n1)CN1CCCCC1
• InChI: InChI=1S/C9H15N3S/c10-9-11-8(7-13-9)6-12-4-2-1-3-5-12/h7H,1-6H2,(H2,10,11)
• InChIKey: HHQPZGLNMNUGFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(piperidin-1-ylmethyl)-1,3-thiazol-2-amine; 4-[(piperidin-1-yl)methyl]-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-(piperidin-1-ylmethyl)-1,3-thiazol-2-amine
• Synonyms: 4-(piperidin-1-ylmethyl)-1,3-thiazol-2-amine; 4-(1-Piperidinylmethyl)-1,3-thiazol-2-amine; 4-(Piperidin-1-ylMethyl)thiazol-2-aMine

Database IDs

• CAS Number: 17386-10-6
• MDL Number: MFCD00732846
• PubChem SID: 162097981
• PubChem CID: 767904

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

Physical Property

• Melting Point: 153 - 155°C
• Partition Coefficient: 1.151
• Hydrophobicity(logP): 1.256

Product Information

• Purity: 95%; 95+%; 97%