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

• ChemBase ID: 25022
• Molecular Formular: C6H11N3S
• Molecular Mass: 157.23664
• Monoisotopic Mass: 157.06736837
• SMILES: n1c(scc1CCCN)N
• Canonical SMILES: NCCCc1csc(n1)N
• InChI: InChI=1S/C6H11N3S/c7-3-1-2-5-4-10-6(8)9-5/h4H,1-3,7H2,(H2,8,9)
• InChIKey: IOXZFXWMILDPTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 136604-78-9
• MDL Number: MFCD08059800
• PubChem SID: 160988329
• PubChem CID: 28063579

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

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false