N-[(2Z)-5-methyl-1,3-thiazolidin-2-ylidene]pyridin-3-amine dihydrochloride

• ChemBase ID: 270330
• Molecular Formular: C9H13Cl2N3S
• Molecular Mass: 266.19062
• Monoisotopic Mass: 265.02072379
• SMILES: C\1(=N/c2cnccc2)/SC(CN1)C.Cl.Cl
• Canonical SMILES: CC1CN/C(=N/c2cccnc2)/S1.Cl.Cl
• InChI: InChI=1S/C9H11N3S.2ClH/c1-7-5-11-9(13-7)12-8-3-2-4-10-6-8;;/h2-4,6-7H,5H2,1H3,(H,11,12);2*1H
• InChIKey: SOVBARGQUGTFJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2Z)-5-methyl-1,3-thiazolidin-2-ylidene]pyridin-3-amine dihydrochloride
• IUPAC Traditional name: N-[(2Z)-5-methyl-1,3-thiazolidin-2-ylidene]pyridin-3-amine dihydrochloride
• Synonyms: N-(5-methyl-1,3-thiazolidin-2-ylidene)pyridin-3-amine dihydrochloride

Database IDs

• MDL Number: MFCD17480371
• PubChem SID: 164326240
• PubChem CID: 50988327

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7005931
• LogD (pH = 7.4): 1.4529322
• Log P: 1.4820349
• Molar Refractivity: 56.4958 cm^3
• Polarizability: 20.9958 Å^3
• Polar Surface Area: 37.28 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 236 - 238°C
• Hydrophobicity(logP): 0.665

Product Information

• Purity: 95%