4-(2-methyl-1,3-thiazol-4-yl)aniline dihydrochloride

• ChemBase ID: 122777
• Molecular Formular: C10H12Cl2N2S
• Molecular Mass: 263.18668
• Monoisotopic Mass: 262.00982475
• SMILES: n1c(csc1C)c1ccc(N)cc1.Cl.Cl
• Canonical SMILES: Nc1ccc(cc1)c1csc(n1)C.Cl.Cl
• InChI: InChI=1S/C10H10N2S.2ClH/c1-7-12-10(6-13-7)8-2-4-9(11)5-3-8;;/h2-6H,11H2,1H3;2*1H
• InChIKey: FGCRYCQMXQEYAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methyl-1,3-thiazol-4-yl)aniline dihydrochloride
• IUPAC Traditional name: 4-(2-methyl-1,3-thiazol-4-yl)aniline dihydrochloride
• Synonyms: 4-(2-methylthiazol-4-yl)aniline dihydrochloride; 4-(2-methyl-1,3-thiazol-4-yl)aniline dihydrochloride

Database IDs

• CAS Number: 25021-49-2
• MDL Number: MFCD07343888
• PubChem SID: 162217130
• PubChem CID: 16339639

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.954741
• LogD (pH = 7.4): 1.959196
• Log P: 1.9592531
• Molar Refractivity: 55.1717 cm^3
• Polarizability: 21.957647 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150 - 152°C
• Hydrophobicity(logP): 2.05

Product Information

• Purity: 95%
• Salt Data: 2 HCl; 2HCl