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

• ChemBase ID: 248296
• Molecular Formular: C6H13Cl2N3S
• Molecular Mass: 230.15852
• Monoisotopic Mass: 229.02072379
• SMILES: n1c(csc1C)C(N)CN.Cl.Cl
• Canonical SMILES: NCC(c1csc(n1)C)N.Cl.Cl
• InChI: InChI=1S/C6H11N3S.2ClH/c1-4-9-6(3-10-4)5(8)2-7;;/h3,5H,2,7-8H2,1H3;2*1H
• InChIKey: VAUDLEUZCFRTBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methyl-1,3-thiazol-4-yl)ethane-1,2-diamine dihydrochloride
• IUPAC Traditional name: 1-(2-methyl-1,3-thiazol-4-yl)ethane-1,2-diamine dihydrochloride
• Synonyms: 1-(2-methyl-1,3-thiazol-4-yl)ethane-1,2-diamine dihydrochloride

Database IDs

• PubChem SID: 164304206
• PubChem CID: 71758438

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.8308063
• LogD (pH = 7.4): -1.9928142
• Log P: -0.6226839
• Molar Refractivity: 41.3534 cm^3
• Polarizability: 16.600094 Å^3
• Polar Surface Area: 64.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.89

Product Information

• Purity: 95%