N-[(1r,3r,5r,7r)-adamantan-2-ylidene]hydroxylamine

• ChemBase ID: 152192
• Molecular Formular: C10H15NO
• Molecular Mass: 165.2322
• Monoisotopic Mass: 165.11536411
• SMILES: C1[C@H]2C[C@@H]3/C(=N/O)/[C@@H](C2)C[C@H]1C3
• Canonical SMILES: O/N=C/1\[C@@H]2C[C@H]3C[C@@H]1C[C@@H](C2)C3
• InChI: InChI=1S/C10H15NO/c12-11-10-8-2-6-1-7(4-8)5-9(10)3-6/h6-9,12H,1-5H2/b11-10-/t6-,7+,8-,9+
• InChIKey: RABVIFXMFZFITE-VLPFTFFMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1r,3r,5r,7r)-adamantan-2-ylidene]hydroxylamine
• IUPAC Traditional name: N-[(1r,3r,5r,7r)-adamantan-2-ylidene]hydroxylamine
• Synonyms: 2-Adamantanone oxime; 2-金刚烷酮肟

Database IDs

• CAS Number: 4500-12-3
• EC Number: 224-807-4
• MDL Number: MFCD00078273
• PubChem SID: 162246337; 24890111
• PubChem CID: 64158

CALCULATED PROPERTIES

• Acid pKa: 11.600184
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2297125
• LogD (pH = 7.4): 2.230199
• Log P: 2.230233
• Molar Refractivity: 46.7109 cm^3
• Polarizability: 18.380129 Å^3
• Polar Surface Area: 32.59 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164-167 °C

Safety Information

• RTECS: AU5018500
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥99.0%
• Empirical Formula (Hill Notation): C10H15NO