2-amino-N-(1,3-thiazol-2-yl)pentanamide dihydrochloride

• ChemBase ID: 241913
• Molecular Formular: C8H15Cl2N3OS
• Molecular Mass: 272.1952
• Monoisotopic Mass: 271.03128848
• SMILES: N(c1nccs1)C(=O)C(N)CCC.Cl.Cl
• Canonical SMILES: CCCC(C(=O)Nc1nccs1)N.Cl.Cl
• InChI: InChI=1S/C8H13N3OS.2ClH/c1-2-3-6(9)7(12)11-8-10-4-5-13-8;;/h4-6H,2-3,9H2,1H3,(H,10,11,12);2*1H
• InChIKey: FAYRKKLFBBENCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-(1,3-thiazol-2-yl)pentanamide dihydrochloride
• IUPAC Traditional name: 2-amino-N-(1,3-thiazol-2-yl)pentanamide dihydrochloride
• Synonyms: 2-amino-N-(1,3-thiazol-2-yl)pentanamide dihydrochloride

Database IDs

• MDL Number: MFCD22565950
• PubChem SID: 164297823
• PubChem CID: 71756901

CALCULATED PROPERTIES

• Acid pKa: 10.589499
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.4202926
• LogD (pH = 7.4): 0.23710933
• Log P: 1.1657244
• Molar Refractivity: 52.5813 cm^3
• Polarizability: 20.080969 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C
• Hydrophobicity(logP): 0.853

Product Information

• Purity: 95%