2-[(3R,5S,7s)-adamantan-1-yl]acetic acid

• ChemBase ID: 148091
• Molecular Formular: C12H18O2
• Molecular Mass: 194.27012
• Monoisotopic Mass: 194.13067982
• SMILES: C1[C@@H]2C[C@]3(C[C@@H](C2)C[C@@H]1C3)CC(=O)O
• Canonical SMILES: OC(=O)C[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3
• InChI: InChI=1S/C12H18O2/c13-11(14)7-12-4-8-1-9(5-12)3-10(2-8)6-12/h8-10H,1-7H2,(H,13,14)/t8-,9+,10-,12-
• InChIKey: AOTQGWFNFTVXNQ-GOCCLTDMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3R,5S,7s)-adamantan-1-yl]acetic acid
• IUPAC Traditional name: (3R,5S,7s)-adamantan-1-ylacetic acid
• Synonyms: 1-Adamantylacetic acid; 1-Adamantaneacetic acid; 1-金刚烷乙酸

Database IDs

• CAS Number: 4942-47-6
• EC Number: 225-585-1
• MDL Number: MFCD00074728
• Beilstein Number: 641412
• PubChem SID: 162242268; 24847774
• PubChem CID: 123221

CALCULATED PROPERTIES

• Acid pKa: 4.777715
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.515421
• LogD (pH = 7.4): -0.2602095
• Log P: 2.3124106
• Molar Refractivity: 52.9375 cm^3
• Polarizability: 21.160091 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134-137 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C12H18O2

DETAILS

Sigma Aldrich - 127272

Packaging
25 g in poly bottle
5 g in glass bottle