[5-(2-methyl-1,3-thiazol-4-yl)furan-2-yl]methanamine dihydrochloride

• ChemBase ID: 251803
• Molecular Formular: C9H12Cl2N2OS
• Molecular Mass: 267.17538
• Monoisotopic Mass: 266.00473937
• SMILES: c1(nc(sc1)C)c1oc(cc1)CN.Cl.Cl
• Canonical SMILES: NCc1ccc(o1)c1csc(n1)C.Cl.Cl
• InChI: InChI=1S/C9H10N2OS.2ClH/c1-6-11-8(5-13-6)9-3-2-7(4-10)12-9;;/h2-3,5H,4,10H2,1H3;2*1H
• InChIKey: ONVWXXUHLSIWEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(2-methyl-1,3-thiazol-4-yl)furan-2-yl]methanamine dihydrochloride
• IUPAC Traditional name: [5-(2-methyl-1,3-thiazol-4-yl)furan-2-yl]methanamine dihydrochloride
• Synonyms: [5-(2-methyl-1,3-thiazol-4-yl)-2-furyl]methylamine dihydrochloride

Database IDs

• MDL Number: MFCD08448143
• PubChem SID: 164307713
• PubChem CID: 43810452

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.5159752
• LogD (pH = 7.4): 0.17722645
• Log P: 0.8941952
• Molar Refractivity: 51.2131 cm^3
• Polarizability: 21.053665 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 258 - 260°C
• Hydrophobicity(logP): 1.421

Product Information

• Purity: 95%
• Salt Data: 2HCl