1-amino-3-(3-methoxyphenoxy)propan-2-ol

• ChemBase ID: 30936
• Molecular Formular: C10H15NO3
• Molecular Mass: 197.231
• Monoisotopic Mass: 197.10519335
• SMILES: c1c(OCC(O)CN)cccc1OC
• Canonical SMILES: NCC(COc1cccc(c1)OC)O
• InChI: InChI=1S/C10H15NO3/c1-13-9-3-2-4-10(5-9)14-7-8(12)6-11/h2-5,8,12H,6-7,11H2,1H3
• InChIKey: YRBCPIXBSABXLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-amino-3-(3-methoxyphenoxy)propan-2-ol
• IUPAC Traditional name: 1-amino-3-(3-methoxyphenoxy)propan-2-ol
• Synonyms: 1-amino-3-(3-methoxyphenoxy)propan-2-ol; 1-Amino-3-(3-methoxy-phenoxy)-propan-2-ol

Database IDs

• CAS Number: 63273-69-8
• MDL Number: MFCD04426759
• PubChem SID: 160994243
• PubChem CID: 2770881

CALCULATED PROPERTIES

• Acid pKa: 14.095946
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.7368762
• LogD (pH = 7.4): -1.6622858
• Log P: 0.23058453
• Molar Refractivity: 52.8967 cm^3
• Polarizability: 21.196434 Å^3
• Polar Surface Area: 64.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false