(1R,3S,5s,7s)-adamantane-1,3-dicarboxylic acid

• ChemBase ID: 145335
• Molecular Formular: C12H16O4
• Molecular Mass: 224.25304
• Monoisotopic Mass: 224.10485899
• SMILES: C1[C@H]2C[C@@]3(C[C@](C2)(C[C@H]1C3)C(=O)O)C(=O)O
• Canonical SMILES: OC(=O)[C@]12C[C@@H]3C[C@H](C1)C[C@](C2)(C3)C(=O)O
• InChI: InChI=1S/C12H16O4/c13-9(14)11-2-7-1-8(4-11)5-12(3-7,6-11)10(15)16/h7-8H,1-6H2,(H,13,14)(H,15,16)/t7-,8+,11+,12-
• InChIKey: PAVQGHWQOQZQEH-IVQVNHIISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S,5s,7s)-adamantane-1,3-dicarboxylic acid
• IUPAC Traditional name: (1R,3S,5s,7s)-adamantane-1,3-dicarboxylic acid
• Synonyms: ADC; 1,3-Adamantanedicarboxylic acid; 1,3-金刚烷二甲酸

Database IDs

• CAS Number: 39269-10-8
• EC Number: 254-395-1
• MDL Number: MFCD00167790
• PubChem SID: 162239541; 24860863
• PubChem CID: 64339

CALCULATED PROPERTIES

• Acid pKa: 3.8979502
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.668427
• LogD (pH = 7.4): -4.096093
• Log P: 1.871516
• Molar Refractivity: 54.5806 cm^3
• Polarizability: 21.76349 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 276-278 °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): C12H16O4

DETAILS

Sigma Aldrich - 340820

Packaging
1, 5 g in glass bottle