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

• ChemBase ID: 117440
• Molecular Formular: C8H13N3S
• Molecular Mass: 183.27392
• Monoisotopic Mass: 183.08301843
• SMILES: n1c(scc1CN1CCCC1)N
• Canonical SMILES: Nc1scc(n1)CN1CCCC1
• InChI: InChI=1S/C8H13N3S/c9-8-10-7(6-12-8)5-11-3-1-2-4-11/h6H,1-5H2,(H2,9,10)
• InChIKey: UYCNPLJANDOZKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-amine
• Synonyms: 4-(1-Pyrrolidinylmethyl)-1,3-thiazol-2-ylamine; 4-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-amine

Database IDs

• CAS Number: 17386-09-3
• MDL Number: MFCD00490015
• PubChem SID: 162102467
• PubChem CID: 2079395

CALCULATED PROPERTIES

• Polar Surface Area: 42.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 16.67378
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.221212
• LogD (pH = 7.4): 0.4698551
• Log P: 0.9160288
• Molar Refractivity: 51.0016 cm^3
• Polarizability: 19.246017 Å^3

PROPERTIES

Physical Property

• Melting Point: 148 - 150°C
• Partition Coefficient: 0.709
• Hydrophobicity(logP): 0.697

Product Information

• Purity: 95%; 95+%