2-[(3-chloroadamantan-1-yl)formamido]acetic acid

• ChemBase ID: 113922
• Molecular Formular: C13H18ClNO3
• Molecular Mass: 271.73992
• Monoisotopic Mass: 271.09752112
• SMILES: C12(C(=O)NCC(=O)O)CC3(CC(C2)CC(C1)C3)Cl
• Canonical SMILES: OC(=O)CNC(=O)C12CC3CC(C1)CC(C2)(C3)Cl
• InChI: InChI=1S/C13H18ClNO3/c14-13-4-8-1-9(5-13)3-12(2-8,7-13)11(18)15-6-10(16)17/h8-9H,1-7H2,(H,15,18)(H,16,17)
• InChIKey: HTXLSHZGKANVPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-chloroadamantan-1-yl)formamido]acetic acid
• IUPAC Traditional name: [(3-chloroadamantan-1-yl)formamido]acetic acid
• Synonyms: {[(3-chloro-1-adamantyl)carbonyl]amino}acetic acid; N-[(3-Chloro-1-adamantyl)carbonyl]glycine

Database IDs

• MDL Number: MFCD04971965
• PubChem SID: 162106946
• PubChem CID: 2771139

CALCULATED PROPERTIES

• Acid pKa: 4.028569
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.1683139
• LogD (pH = 7.4): -1.8286457
• Log P: 1.3138777
• Molar Refractivity: 65.9249 cm^3
• Polarizability: 26.138935 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.621
• Hydrophobicity(logP): 1.735

Product Information

• Purity: 95%; 95+%