4-{[(2-nitrophenyl)sulfanyl]amino}butanoic acid; N-cyclohexylcyclohexanamine

• ChemBase ID: 155256
• Molecular Formular: C22H35N3O4S
• Molecular Mass: 437.596
• Monoisotopic Mass: 437.23482762
• SMILES: c1ccc(c(c1)[N+](=O)[O-])SNCCCC(=O)O.C1CCC(CC1)NC1CCCCC1
• Canonical SMILES: C1CCC(CC1)NC1CCCCC1.OC(=O)CCCNSc1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C12H23N.C10H12N2O4S/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;13-10(14)6-3-7-11-17-9-5-2-1-4-8(9)12(15)16/h11-13H,1-10H2;1-2,4-5,11H,3,6-7H2,(H,13,14)
• InChIKey: DWPCVLOTBKFZQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(2-nitrophenyl)sulfanyl]amino}butanoic acid; N-cyclohexylcyclohexanamine
• IUPAC Traditional name: 4-{[(2-nitrophenyl)sulfanyl]amino}butanoic acid; dicha
• Synonyms: NPS-GABA; N-(2-Nitrophenylsulfenyl)-γ-aminobutyric acid (dicyclohexylammonium) salt

Database IDs

• CAS Number: 104809-33-8
• MDL Number: MFCD00038484
• PubChem SID: 162249394
• PubChem CID: 330586

CALCULATED PROPERTIES

• Acid pKa: 3.0796309
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.43220127
• LogD (pH = 7.4): -1.414343
• Log P: -0.3181084
• Molar Refractivity: 73.7054 cm^3
• Polarizability: 24.701262 Å^3
• Polar Surface Area: 95.15 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: yellow powder

Safety Information

• German water hazard class: 3
• Storage Temperature: -20°C

Product Information

• Empirical Formula (Hill Notation): C10H12N2O4S · C12H23N