2-(adamantan-1-ylformamido)acetic acid

• ChemBase ID: 113109
• Molecular Formular: C13H19NO3
• Molecular Mass: 237.29486
• Monoisotopic Mass: 237.13649347
• SMILES: C12(C(=O)NCC(=O)O)CC3CC(C2)CC(C1)C3
• Canonical SMILES: O=C(C12CC3CC(C2)CC(C1)C3)NCC(=O)O
• InChI: InChI=1S/C13H19NO3/c15-11(16)7-14-12(17)13-4-8-1-9(5-13)3-10(2-8)6-13/h8-10H,1-7H2,(H,14,17)(H,15,16)
• InChIKey: FGCTZJMAHLGRBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(adamantan-1-ylformamido)acetic acid
• IUPAC Traditional name: (adamantan-1-ylformamido)acetic acid
• Synonyms: [(Adamantane-1-carbonyl)-amino]-acetic acid

Database IDs

• CAS Number: 21241-41-8
• MDL Number: MFCD01838227
• PubChem SID: 162097700
• PubChem CID: 1538501

CALCULATED PROPERTIES

• Acid pKa: 4.104405
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.13515873
• LogD (pH = 7.4): -1.821743
• Log P: 1.2744931
• Molar Refractivity: 61.1918 cm^3
• Polarizability: 24.25213 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145 - 147°C
• Partition Coefficient: 1.167
• Hydrophobicity(logP): 1.752

Product Information

• Purity: 95%; 95+%