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

• ChemBase ID: 251363
• Molecular Formular: C11H14Cl2N2S
• Molecular Mass: 277.21326
• Monoisotopic Mass: 276.02547482
• SMILES: n1c(csc1C)c1ccc(cc1)CN.Cl.Cl
• Canonical SMILES: NCc1ccc(cc1)c1csc(n1)C.Cl.Cl
• InChI: InChI=1S/C11H12N2S.2ClH/c1-8-13-11(7-14-8)10-4-2-9(6-12)3-5-10;;/h2-5,7H,6,12H2,1H3;2*1H
• InChIKey: YCACERWCQRGIMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07687100
• PubChem SID: 164307273
• PubChem CID: 16265011

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0669585
• LogD (pH = 7.4): -0.07237012
• Log P: 1.9139475
• Molar Refractivity: 58.9447 cm^3
• Polarizability: 24.205458 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 270 - 272°C
• Hydrophobicity(logP): 2.035

Product Information

• Purity: 95%
• Salt Data: 2HCl