(1R)-1-(4-nitrophenyl)ethan-1-amine

• ChemBase ID: 173920
• Molecular Formular: C8H10N2O2
• Molecular Mass: 166.1772
• Monoisotopic Mass: 166.07422757
• SMILES: c1c(ccc(c1)[C@H](N)C)[N+](=O)[O-]
• Canonical SMILES: C[C@H](c1ccc(cc1)[N+](=O)[O-])N
• InChI: InChI=1S/C8H10N2O2/c1-6(9)7-2-4-8(5-3-7)10(11)12/h2-6H,9H2,1H3/t6-/m1/s1
• InChIKey: RAEVOBPXEHVUFY-ZCFIWIBFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R)-1-(4-nitrophenyl)ethan-1-amine
• IUPAC Traditional name: (1R)-1-(4-nitrophenyl)ethanamine
• Synonyms: (αR)-α-Methyl-4-nitrobenzenemethanamine; (R)-(+)-α-Methyl-p-nitrobenzylamine; (+)-1-(4-Nitrophenyl)ethylamine; (1R)-1-(4-Nitrophenyl)ethanamine; (1R)-1-(4-Nitrophenyl)ethylamine; (R)-1-(4-Nitrophenyl)ethylamine; (R)-4-Nitro-α-methylbenzenemethanamine; (R)-α-(4-Nitrophenyl)ethylamine; (R)-α-Methyl-4-nitrobenzylamine; R-(+)-α-Methyl-p-nitrobenzylamine; R-(+)-α-Methyl-4-nitrobenzylamine; (1R)-1-(4-nitrophenyl)ethan-1-amine

Database IDs

• CAS Number: 22038-87-5
• MDL Number: MFCD00137389
• PubChem SID: 164229830
• PubChem CID: 1268056

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5325971
• LogD (pH = 7.4): -0.5955855
• Log P: 1.4555734
• Molar Refractivity: 46.2749 cm^3
• Polarizability: 17.394548 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.146

Product Information

• Purity: 95%

DETAILS

Toronto Research Chemicals - M320410

R-(+)-α-Methyl-4-nitrobenzylamine is used in the synthesis of Tamsulosin (T006351).