(1R,4S)-3-(hydroxyimino)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one

• ChemBase ID: 147668
• Molecular Formular: C10H15NO2
• Molecular Mass: 181.2316
• Monoisotopic Mass: 181.11027873
• SMILES: C[C@@]12CC[C@@H](C1(C)C)/C(=N\O)/C2=O
• Canonical SMILES: O/N=C\1/C(=O)[C@]2(C([C@@H]1CC2)(C)C)C
• InChI: InChI=1S/C10H15NO2/c1-9(2)6-4-5-10(9,3)8(12)7(6)11-13/h6,13H,4-5H2,1-3H3/t6-,10+/m1/s1
• InChIKey: YRNPDSREMSMKIY-LDWIPMOCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,4S)-3-(hydroxyimino)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
• IUPAC Traditional name: (1R,4S)-3-(hydroxyimino)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
• Synonyms: (1R,E)-(+)-2,3-Bornanedione 3-oxime; anti-(1R)-(+)-Camphorquinone 3-oxime; (1R,E)-(+)-Camphorquinone 3-oxime; 反式-(1R)-(+)-樟脑醌-3-肟; (1R,E)-(+)-樟脑醌-3-肟

Database IDs

• CAS Number: 31571-14-9
• MDL Number: MFCD00074848
• Beilstein Number: 3200377
• PubChem SID: 162241855; 24856531
• PubChem CID: 7271809

CALCULATED PROPERTIES

• Acid pKa: 10.026196
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6630707
• LogD (pH = 7.4): 2.662062
• Log P: 2.6630836
• Molar Refractivity: 49.0846 cm^3
• Polarizability: 19.195208 Å^3
• Polar Surface Area: 49.66 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 153-156 °C(lit.)
• Optical Rotation: [α]25/D +200°, c = 1 in ethanol

Safety Information

• German water hazard class: 3
• Safety Statements: 22-24/25
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 99%
• Empirical Formula (Hill Notation): C10H15NO2

DETAILS

Sigma Aldrich - 273112

Packaging
1 g in glass bottle