2-(3-hydroxyadamantan-1-yl)acetic acid

• ChemBase ID: 15154
• Molecular Formular: C12H18O3
• Molecular Mass: 210.26952
• Monoisotopic Mass: 210.12559444
• SMILES: C12CC3CC(C1)(CC(C2)(C3)CC(=O)O)O
• Canonical SMILES: OC(=O)CC12CC3CC(C1)CC(C2)(C3)O
• InChI: InChI=1S/C12H18O3/c13-10(14)6-11-2-8-1-9(3-11)5-12(15,4-8)7-11/h8-9,15H,1-7H2,(H,13,14)
• InChIKey: JFMDWSCOQLUOCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-hydroxyadamantan-1-yl)acetic acid
• IUPAC Traditional name: (3-hydroxyadamantan-1-yl)acetic acid
• Synonyms: ((1R,5R)-3-Hydroxy-adamantan-1-yl)-acetic acid; 2-((1r,3s,5R,7S)-3-hydroxyadamantan-1-yl)acetic acid; (3-Hydroxy-adamantan-1-yl)-acetic acid; (3-hydroxy-1-adamantyl)acetic acid; 3-Hydroxyadamantane-1-acetic acid; 3-羟基金刚烷-1-乙酸

Database IDs

• CAS Number: 17768-36-4
• MDL Number: MFCD00167797
• PubChem SID: 160978461
• PubChem CID: 429307

CALCULATED PROPERTIES

• Acid pKa: 4.5807443
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.029622661
• LogD (pH = 7.4): -1.7453856
• Log P: 0.99720335
• Molar Refractivity: 54.6196 cm^3
• Polarizability: 21.80719 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122 - 124°C; 125-129°C
• Partition Coefficient: 1.719
• Hydrophobicity(logP): 0.997

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 95+%; 97%