(2S)-1-[(2-nitrophenyl)sulfanyl]pyrrolidine-2-carboxylic acid; N-cyclohexylcyclohexanamine

• ChemBase ID: 134345
• Molecular Formular: C23H35N3O4S
• Molecular Mass: 449.6067
• Monoisotopic Mass: 449.23482762
• SMILES: c1ccc(c(c1)[N+](=O)[O-])SN1CCC[C@H]1C(=O)O.C1CCC(CC1)NC1CCCCC1
• Canonical SMILES: C1CCC(CC1)NC1CCCCC1.OC(=O)[C@@H]1CCCN1Sc1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C12H23N.C11H12N2O4S/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;14-11(15)9-5-3-7-12(9)18-10-6-2-1-4-8(10)13(16)17/h11-13H,1-10H2;1-2,4,6,9H,3,5,7H2,(H,14,15)/t;9-/m.0/s1
• InChIKey: CRIOJTHVCCENRP-NPULLEENSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-[(2-nitrophenyl)sulfanyl]pyrrolidine-2-carboxylic acid; N-cyclohexylcyclohexanamine
• IUPAC Traditional name: (2S)-1-[(2-nitrophenyl)sulfanyl]pyrrolidine-2-carboxylic acid; dicha
• Synonyms: N-(2-Nitrophenylsulfenyl)-L-proline (dicyclohexylammonium) salt

Database IDs

• CAS Number: 7675-53-8
• EC Number: 231-653-1
• MDL Number: MFCD00038480
• PubChem SID: 162228621
• PubChem CID: 56842017

CALCULATED PROPERTIES

• Acid pKa: 3.1744487
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.3299522
• LogD (pH = 7.4): -1.4783901
• Log P: 1.9714687
• Molar Refractivity: 65.8191 cm^3
• Polarizability: 25.819616 Å^3
• Polar Surface Area: 86.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: yellow crystalline

Safety Information

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