N-[(1S)-1-(naphthalen-1-yl)ethyl]-3,5-dinitrobenzamide

• ChemBase ID: 138388
• Molecular Formular: C19H15N3O5
• Molecular Mass: 365.3395
• Monoisotopic Mass: 365.1011706
• SMILES: C[C@@H](c1cccc2c1cccc2)NC(=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-]
• Canonical SMILES: C[C@@H](c1cccc2c1cccc2)NC(=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C19H15N3O5/c1-12(17-8-4-6-13-5-2-3-7-18(13)17)20-19(23)14-9-15(21(24)25)11-16(10-14)22(26)27/h2-12H,1H3,(H,20,23)/t12-/m0/s1
• InChIKey: RUUPGHVIODHXRI-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S)-1-(naphthalen-1-yl)ethyl]-3,5-dinitrobenzamide
• IUPAC Traditional name: N-[(1S)-1-(naphthalen-1-yl)ethyl]-3,5-dinitrobenzamide
• Synonyms: (S)-(+)-N-[1-(1-Naphthyl)ethyl]-3,5-dinitrobenzamide; (S)-(+)-N-[1-(1-萘基)乙基]-3,5-二硝基苯甲酰胺

Database IDs

• CAS Number: 85922-31-2
• MDL Number: MFCD00674059
• PubChem SID: 162232644; 24869875
• PubChem CID: 15038666

CALCULATED PROPERTIES

• Acid pKa: 14.108655
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.0580554
• LogD (pH = 7.4): 4.0580554
• Log P: 4.0580554
• Molar Refractivity: 100.1641 cm^3
• Polarizability: 37.659523 Å^3
• Polar Surface Area: 120.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 224-226 °C(lit.)
• Optical Rotation: [α]22/D +112°, c = 2 in acetone

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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

• Purity: 97%
• Linear Formula: (O2N)2C6H3CONHCH(C10H7)CH3