(2S)-1-amino-3-[(5-nitroquinolin-8-yl)amino]propan-2-ol

• ChemBase ID: 4690
• Molecular Formular: C12H14N4O3
• Molecular Mass: 262.26456
• Monoisotopic Mass: 262.10659033
• SMILES: c1ccnc2c(NC[C@H](CN)O)ccc(c12)[N+](=O)[O-]
• Canonical SMILES: NC[C@@H](CNc1ccc(c2c1nccc2)[N+](=O)[O-])O
• InChI: InChI=1S/C12H14N4O3/c13-6-8(17)7-15-10-3-4-11(16(18)19)9-2-1-5-14-12(9)10/h1-5,8,15,17H,6-7,13H2/t8-/m0/s1
• InChIKey: MBZPCTWLFNYBND-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-amino-3-[(5-nitroquinolin-8-yl)amino]propan-2-ol
• IUPAC Traditional name: (2S)-1-amino-3-[(5-nitroquinolin-8-yl)amino]propan-2-ol
• Synonyms: (2S)-1-AMINO-3-[(5-NITROQUINOLIN-8-YL)AMINO]PROPAN-2-OL

Database IDs

• PubChem SID: 160968122; 99443508
• PubChem CID: 6540273

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.440988
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.8324933
• LogD (pH = 7.4): -1.6674867
• Log P: 0.116344035
• Molar Refractivity: 71.4101 cm^3
• Polarizability: 27.621996 Å^3
• Polar Surface Area: 116.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.6
• LOG S: -2.34
• Solubility (Water): 1.19e+00 g/l

DETAILS

DrugBank - DB07037

Drug information: experimental