4-methyl-N'-[(1R,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ylidene]benzene-1-sulfonohydrazide

• ChemBase ID: 138344
• Molecular Formular: C17H24N2O2S
• Molecular Mass: 320.44966
• Monoisotopic Mass: 320.15584902
• SMILES: Cc1ccc(cc1)S(=O)(=O)N/N=C\1/C[C@H]2CC[C@@]1(C2(C)C)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)N/N=C\1/C[C@@H]2C([C@@]1(C)CC2)(C)C
• InChI: InChI=1S/C17H24N2O2S/c1-12-5-7-14(8-6-12)22(20,21)19-18-15-11-13-9-10-17(15,4)16(13,2)3/h5-8,13,19H,9-11H2,1-4H3/t13-,17+/m1/s1
• InChIKey: DPXSCASCDWIKEX-DYVFJYSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-N'-[(1R,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ylidene]benzene-1-sulfonohydrazide
• IUPAC Traditional name: 4-methyl-N'-[(1R,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ylidene]benzenesulfonohydrazide
• Synonyms: (1R)-(+)-Camphor p-tosylhydrazone; (1R)-(+)-樟脑对甲苯磺酰腙

Database IDs

• CAS Number: 4573-49-3
• MDL Number: MFCD00075257
• PubChem SID: 162232600
• PubChem CID: 9700349

CALCULATED PROPERTIES

• Acid pKa: 9.825705
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.0993276
• LogD (pH = 7.4): 4.110548
• Log P: 4.099184
• Molar Refractivity: 88.2062 cm^3
• Polarizability: 35.047077 Å^3
• Polar Surface Area: 58.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 162-165 °C(lit.)
• Optical Rotation: [α]20/D +8.5°, c = 1 in acetone

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Empirical Formula (Hill Notation): C17H24N2O2S

DETAILS

Sigma Aldrich - 342556

包装
50 g in glass bottle