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

• ChemBase ID: 146015
• Molecular Formular: C11H17NO
• Molecular Mass: 179.25878
• Monoisotopic Mass: 179.13101417
• SMILES: C1[C@@H]2C[C@]3(C[C@@H](C2)C[C@@H]1C3)C(=O)N
• Canonical SMILES: NC(=O)[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3
• InChI: InChI=1S/C11H17NO/c12-10(13)11-4-7-1-8(5-11)3-9(2-7)6-11/h7-9H,1-6H2,(H2,12,13)/t7-,8+,9-,11-
• InChIKey: CKBZJTAMRPPVSR-KJZNFTALSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,5S,7s)-adamantane-1-carboxamide
• IUPAC Traditional name: (3R,5S,7s)-adamantane-1-carboxamide
• Synonyms: 1-Adamantanecarboxamide; 1-金刚烷基羰酰胺

Database IDs

• CAS Number: 5511-18-2
• MDL Number: MFCD00077200
• PubChem SID: 162240215; 24864332
• PubChem CID: 21686

CALCULATED PROPERTIES

• Acid pKa: 16.533367
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.572825
• LogD (pH = 7.4): 1.5728335
• Log P: 1.5728337
• Molar Refractivity: 50.2105 cm^3
• Polarizability: 20.010946 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 188-190 °C(lit.)

Safety Information

• RTECS: AU4452000
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C11H17NO

DETAILS

Sigma Aldrich - 390607

Packaging
1 g in glass bottle