4-(3-aminopropyl)-1,3-thiazol-2-amine dihydrochloride

• ChemBase ID: 143956
• Molecular Formular: C6H13Cl2N3S
• Molecular Mass: 230.15852
• Monoisotopic Mass: 229.02072379
• SMILES: c1c(nc(s1)N)CCCN.Cl.Cl
• Canonical SMILES: NCCCc1csc(n1)N.Cl.Cl
• InChI: InChI=1S/C6H11N3S.2ClH/c7-3-1-2-5-4-10-6(8)9-5;;/h4H,1-3,7H2,(H2,8,9);2*1H
• InChIKey: BHCHUXXNTHWMGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-aminopropyl)-1,3-thiazol-2-amine dihydrochloride
• IUPAC Traditional name: 4-(3-aminopropyl)-1,3-thiazol-2-amine dihydrochloride
• Synonyms: 4-(3-Aminopropyl)-1,3-thiazol-2-amine dihydrochloride

Database IDs

• MDL Number: MFCD13186149
• PubChem SID: 162238173
• PubChem CID: 47000672

CALCULATED PROPERTIES

• Acid pKa: 16.957567
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.8888013
• LogD (pH = 7.4): -2.2773025
• Log P: 0.22027692
• Molar Refractivity: 42.8457 cm^3
• Polarizability: 16.215948 Å^3
• Polar Surface Area: 64.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C6H13Cl2N3S

DETAILS

Sigma Aldrich - CBR00631

Other Notes
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Legal Information
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