3-acetamidoadamantane-1-carboxylic acid

• ChemBase ID: 18346
• Molecular Formular: C13H19NO3
• Molecular Mass: 237.29486
• Monoisotopic Mass: 237.13649347
• SMILES: C12(C(=O)O)CC3(NC(=O)C)CC(C2)CC(C1)C3
• Canonical SMILES: CC(=O)NC12CC3CC(C1)CC(C2)(C3)C(=O)O
• InChI: InChI=1S/C13H19NO3/c1-8(15)14-13-5-9-2-10(6-13)4-12(3-9,7-13)11(16)17/h9-10H,2-7H2,1H3,(H,14,15)(H,16,17)
• InChIKey: XBMPXAYRLNNWET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-acetamidoadamantane-1-carboxylic acid
• IUPAC Traditional name: 3-acetamidoadamantane-1-carboxylic acid
• Synonyms: 3-Acetylamino-adamantane-1-carboxylic acid

Database IDs

• CAS Number: 6240-00-2
• MDL Number: MFCD00154633
• PubChem SID: 160981653
• PubChem CID: 2769714

CALCULATED PROPERTIES

• Acid pKa: 4.4311986
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.32636297
• LogD (pH = 7.4): -2.0872445
• Log P: 0.77653384
• Molar Refractivity: 61.1717 cm^3
• Polarizability: 24.25213 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 258 - 260°C
• Partition Coefficient: 1.193
• Hydrophobicity(logP): 0.82

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%