4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-amine

• ChemBase ID: 117761
• Molecular Formular: C10H17N3S
• Molecular Mass: 211.32708
• Monoisotopic Mass: 211.11431856
• SMILES: n1c(scc1CN1CCC(CC1)C)N
• Canonical SMILES: CC1CCN(CC1)Cc1csc(n1)N
• InChI: InChI=1S/C10H17N3S/c1-8-2-4-13(5-3-8)6-9-7-14-10(11)12-9/h7-8H,2-6H2,1H3,(H2,11,12)
• InChIKey: WIYHPSFMAFAWFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-amine
• Synonyms: 4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-amine

Database IDs

• MDL Number: MFCD06362471
• PubChem SID: 162102689
• PubChem CID: 2546218

CALCULATED PROPERTIES

• Acid pKa: 16.67378
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.52843475
• LogD (pH = 7.4): 1.1747506
• Log P: 1.6476165
• Molar Refractivity: 60.1512 cm^3
• Polarizability: 22.920921 Å^3
• Polar Surface Area: 42.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145 - 147°C
• Partition Coefficient: 1.509
• Hydrophobicity(logP): 1.775

Product Information

• Purity: 95%; 95+%