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

• ChemBase ID: 242182
• Molecular Formular: C11H17ClN2OS
• Molecular Mass: 260.78348
• Monoisotopic Mass: 260.07501185
• SMILES: s1c(ccc1Cl)C(NC(=O)C(N)CCC)C
• Canonical SMILES: CC(c1ccc(s1)Cl)NC(=O)C(CCC)N
• InChI: InChI=1S/C11H17ClN2OS/c1-3-4-8(13)11(15)14-7(2)9-5-6-10(12)16-9/h5-8H,3-4,13H2,1-2H3,(H,14,15)
• InChIKey: VXYGDOHMIGHOGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12126262
• PubChem SID: 164298092
• PubChem CID: 43705071

CALCULATED PROPERTIES

• Acid pKa: 12.736294
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.054227076
• LogD (pH = 7.4): 1.5559084
• Log P: 2.6290834
• Molar Refractivity: 66.2272 cm^3
• Polarizability: 26.555708 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.353

Product Information

• Purity: 95%