N-(2-aminoethyl)-4-methanesulfonyl-2-nitroaniline

• ChemBase ID: 12300
• Molecular Formular: C9H13N3O4S
• Molecular Mass: 259.28222
• Monoisotopic Mass: 259.06267691
• SMILES: N(c1c(cc(cc1)S(=O)(=O)C)[N+](=O)[O-])CCN
• Canonical SMILES: NCCNc1ccc(cc1[N+](=O)[O-])S(=O)(=O)C
• InChI: InChI=1S/C9H13N3O4S/c1-17(15,16)7-2-3-8(11-5-4-10)9(6-7)12(13)14/h2-3,6,11H,4-5,10H2,1H3
• InChIKey: ZGBKVAJKDAKXKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-aminoethyl)-4-methanesulfonyl-2-nitroaniline
• IUPAC Traditional name: N-(2-aminoethyl)-4-methanesulfonyl-2-nitroaniline
• Synonyms: N-(2-Aminoethyl)-N-[4-(methylsulfonyl)-2-nitrophenyl]amine; N-(2-Aminoethyl)-N-[4-methylsulphonyl)-2-nitrophenyl]amine; N-(2-aminoethyl)-4-methanesulfonyl-2-nitroaniline

Database IDs

• CAS Number: 849035-93-4
• MDL Number: MFCD04037966
• PubChem SID: 160975607
• PubChem CID: 2761089

CALCULATED PROPERTIES

• Acid pKa: 12.841508
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.8719876
• LogD (pH = 7.4): -1.717861
• Log P: 0.079332866
• Molar Refractivity: 65.5299 cm^3
• Polarizability: 24.624405 Å^3
• Polar Surface Area: 118.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144-145°C
• Hydrophobicity(logP): 0.267

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false

Product Information

• Purity: 95%