2-(1,3-thiazol-2-yl)butan-2-amine hydrochloride

• ChemBase ID: 278605
• Molecular Formular: C7H13ClN2S
• Molecular Mass: 192.70952
• Monoisotopic Mass: 192.04879711
• SMILES: c1(nccs1)C(N)(CC)C.Cl
• Canonical SMILES: CCC(c1nccs1)(N)C.Cl
• InChI: InChI=1S/C7H12N2S.ClH/c1-3-7(2,8)6-9-4-5-10-6;/h4-5H,3,8H2,1-2H3;1H
• InChIKey: JIRPEYLWMZWEPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,3-thiazol-2-yl)butan-2-amine hydrochloride
• IUPAC Traditional name: 2-(1,3-thiazol-2-yl)butan-2-amine hydrochloride
• Synonyms: 2-(1,3-thiazol-2-yl)butan-2-amine hydrochloride

Database IDs

• MDL Number: MFCD19982601
• PubChem SID: 164334515
• PubChem CID: 54594934

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.290836
• LogD (pH = 7.4): 0.34096986
• Log P: 1.355026
• Molar Refractivity: 42.798 cm^3
• Polarizability: 16.993002 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 218 - 220°C
• Hydrophobicity(logP): 0.675

Product Information

• Purity: 95%