1-amino-3-(4-nitrophenoxy)propan-2-ol hydrochloride

• ChemBase ID: 263925
• Molecular Formular: C9H13ClN2O4
• Molecular Mass: 248.66352
• Monoisotopic Mass: 248.05638459
• SMILES: [N+](=O)(c1ccc(OCC(O)CN)cc1)[O-].Cl
• Canonical SMILES: NCC(COc1ccc(cc1)[N+](=O)[O-])O.Cl
• InChI: InChI=1S/C9H12N2O4.ClH/c10-5-8(12)6-15-9-3-1-7(2-4-9)11(13)14;/h1-4,8,12H,5-6,10H2;1H
• InChIKey: NETJZMHBDMYMOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-amino-3-(4-nitrophenoxy)propan-2-ol hydrochloride
• IUPAC Traditional name: 1-amino-3-(4-nitrophenoxy)propan-2-ol hydrochloride
• Synonyms: 1-amino-3-(4-nitrophenoxy)propan-2-ol hydrochloride

Database IDs

• MDL Number: MFCD13196204
• PubChem SID: 164319835
• PubChem CID: 22763337

CALCULATED PROPERTIES

• Acid pKa: 14.095948
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.639221
• LogD (pH = 7.4): -1.5646304
• Log P: 0.32823998
• Molar Refractivity: 53.7582 cm^3
• Polarizability: 20.601551 Å^3
• Polar Surface Area: 101.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131°C
• Hydrophobicity(logP): 0.48

Product Information

• Purity: 95%