2-(3-aminopropyl)-4-methyl-1,3-thiazole-5-carboxylic acid dihydrochloride

• ChemBase ID: 270840
• Molecular Formular: C8H14Cl2N2O2S
• Molecular Mass: 273.17996
• Monoisotopic Mass: 272.01530406
• SMILES: c1(c(nc(s1)CCCN)C)C(=O)O.Cl.Cl
• Canonical SMILES: NCCCc1nc(c(s1)C(=O)O)C.Cl.Cl
• InChI: InChI=1S/C8H12N2O2S.2ClH/c1-5-7(8(11)12)13-6(10-5)3-2-4-9;;/h2-4,9H2,1H3,(H,11,12);2*1H
• InChIKey: NKKDJWHFHAIZTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-aminopropyl)-4-methyl-1,3-thiazole-5-carboxylic acid dihydrochloride
• IUPAC Traditional name: 2-(3-aminopropyl)-4-methyl-1,3-thiazole-5-carboxylic acid dihydrochloride
• Synonyms: 2-(3-aminopropyl)-4-methyl-1,3-thiazole-5-carboxylic acid dihydrochloride

Database IDs

• MDL Number: MFCD17977003
• PubChem SID: 164326750
• PubChem CID: 50988314

CALCULATED PROPERTIES

• Polarizability: 19.260141 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 3.1152475
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.986048
• LogD (pH = 7.4): -1.9854883
• Log P: -1.9849554
• Molar Refractivity: 50.153 cm^3

PROPERTIES

Physical Property

• Melting Point: 220 - 222°C
• Hydrophobicity(logP): -1.77

Product Information

• Purity: 95%