2-amino-N-[1-(5-chlorothiophen-2-yl)ethyl]butanamide hydrochloride

• ChemBase ID: 242225
• Molecular Formular: C10H16Cl2N2OS
• Molecular Mass: 283.21784
• Monoisotopic Mass: 282.0360395
• SMILES: s1c(ccc1Cl)C(NC(=O)C(N)CC)C.Cl
• Canonical SMILES: CC(c1ccc(s1)Cl)NC(=O)C(CC)N.Cl
• InChI: InChI=1S/C10H15ClN2OS.ClH/c1-3-7(12)10(14)13-6(2)8-4-5-9(11)15-8;/h4-7H,3,12H2,1-2H3,(H,13,14);1H
• InChIKey: PZSFLSGBOWBMFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-[1-(5-chlorothiophen-2-yl)ethyl]butanamide hydrochloride
• IUPAC Traditional name: 2-amino-N-[1-(5-chlorothiophen-2-yl)ethyl]butanamide hydrochloride
• Synonyms: 2-amino-N-[1-(5-chlorothiophen-2-yl)ethyl]butanamide hydrochloride

Database IDs

• MDL Number: MFCD22566006
• PubChem SID: 164298135
• PubChem CID: 71756966

CALCULATED PROPERTIES

• Acid pKa: 12.627846
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.50308955
• LogD (pH = 7.4): 1.1042532
• Log P: 2.1845148
• Molar Refractivity: 61.6262 cm^3
• Polarizability: 24.723524 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.824

Product Information

• Purity: 95%