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

• ChemBase ID: 229867
• Molecular Formular: C10H13N3S
• Molecular Mass: 207.29532
• Monoisotopic Mass: 207.08301843
• SMILES: C1(=NCC(S1)C)NCc1ccncc1
• Canonical SMILES: CC1CN=C(S1)NCc1ccncc1
• InChI: InChI=1S/C10H13N3S/c1-8-6-12-10(14-8)13-7-9-2-4-11-5-3-9/h2-5,8H,6-7H2,1H3,(H,12,13)
• InChIKey: CRDIPTGKMXNOKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03476769
• PubChem SID: 164285777
• PubChem CID: 2999326

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.91966563
• LogD (pH = 7.4): 0.34055355
• Log P: 1.3810871
• Molar Refractivity: 59.3166 cm^3
• Polarizability: 22.852882 Å^3
• Polar Surface Area: 37.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.094

Product Information

• Purity: 95%