2-[(3,5-dinitrophenyl)formamido]-4-methylpentanoic acid

• ChemBase ID: 150676
• Molecular Formular: C13H15N3O7
• Molecular Mass: 325.2741
• Monoisotopic Mass: 325.09099984
• SMILES: CC(C)CC(C(=O)O)NC(=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-]
• Canonical SMILES: CC(CC(C(=O)O)NC(=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-])C
• InChI: InChI=1S/C13H15N3O7/c1-7(2)3-11(13(18)19)14-12(17)8-4-9(15(20)21)6-10(5-8)16(22)23/h4-7,11H,3H2,1-2H3,(H,14,17)(H,18,19)
• InChIKey: DIOBIOPCRMWGAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3,5-dinitrophenyl)formamido]-4-methylpentanoic acid
• IUPAC Traditional name: 2-[(3,5-dinitrophenyl)formamido]-4-methylpentanoic acid
• Synonyms: N-(3,5-Dinitrobenzoyl)-DL-leucine; N-(3,5-二硝基苯甲酰)-DL-亮氨酸

Database IDs

• CAS Number: 74928-54-4
• MDL Number: MFCD00010135
• PubChem SID: 162244837; 24855137
• PubChem CID: 344243

CALCULATED PROPERTIES

• Acid pKa: 2.4451199
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.70138234
• LogD (pH = 7.4): -1.2850808
• Log P: 2.2283883
• Molar Refractivity: 78.9346 cm^3
• Polarizability: 28.748522 Å^3
• Polar Surface Area: 158.04 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 200-202 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• 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: 99%
• Linear Formula: (O2N)2C6H3CONHCH[CH2CH(CH3)2]CO2H

DETAILS

Sigma Aldrich - 251526

Packaging
1 g in glass bottle