(1S)-1-(3-nitrophenyl)propan-1-amine hydrochloride

• ChemBase ID: 244429
• Molecular Formular: C9H13ClN2O2
• Molecular Mass: 216.66472
• Monoisotopic Mass: 216.06655535
• SMILES: [N+](=O)(c1cc([C@@H](N)CC)ccc1)[O-].Cl
• Canonical SMILES: CC[C@@H](c1cccc(c1)[N+](=O)[O-])N.Cl
• InChI: InChI=1S/C9H12N2O2.ClH/c1-2-9(10)7-4-3-5-8(6-7)11(12)13;/h3-6,9H,2,10H2,1H3;1H/t9-;/m0./s1
• InChIKey: DOUHSTOUMBJFNC-FVGYRXGTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-1-(3-nitrophenyl)propan-1-amine hydrochloride
• IUPAC Traditional name: (1S)-1-(3-nitrophenyl)propan-1-amine hydrochloride
• Synonyms: (1S)-1-(3-nitrophenyl)propan-1-amine hydrochloride

Database IDs

• MDL Number: MFCD22628529
• PubChem SID: 164300339
• PubChem CID: 11680126

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0016121
• LogD (pH = 7.4): -0.0020716875
• Log P: 1.9780959
• Molar Refractivity: 50.7989 cm^3
• Polarizability: 19.232155 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 237 - 239°C
• Hydrophobicity(logP): 1.675

Product Information

• Purity: 95%