N-(pyridin-3-ylmethyl)-4,5-dihydro-1,3-thiazol-2-amine

• ChemBase ID: 266170
• Molecular Formular: C9H11N3S
• Molecular Mass: 193.26874
• Monoisotopic Mass: 193.06736837
• SMILES: C1(=NCCS1)NCc1cnccc1
• Canonical SMILES: c1ccc(cn1)CNC1=NCCS1
• InChI: InChI=1S/C9H11N3S/c1-2-8(6-10-3-1)7-12-9-11-4-5-13-9/h1-3,6H,4-5,7H2,(H,11,12)
• InChIKey: VBDMSARZKWIPJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(pyridin-3-ylmethyl)-4,5-dihydro-1,3-thiazol-2-amine
• IUPAC Traditional name: N-(pyridin-3-ylmethyl)-4,5-dihydro-1,3-thiazol-2-amine
• Synonyms: N-(pyridin-3-ylmethyl)-4,5-dihydro-1,3-thiazol-2-amine

Database IDs

• MDL Number: MFCD11202530
• PubChem SID: 164322080
• PubChem CID: 19361571

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3280247
• LogD (pH = 7.4): -0.10753845
• Log P: 0.9903363
• Molar Refractivity: 54.9256 cm^3
• Polarizability: 21.010706 Å^3
• Polar Surface Area: 37.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90 - 92°C
• Hydrophobicity(logP): 0.575

Product Information

• Purity: 95%