1-amino-3-(4-methoxyphenoxy)propan-2-ol

• ChemBase ID: 10959
• Molecular Formular: C10H15NO3
• Molecular Mass: 197.231
• Monoisotopic Mass: 197.10519335
• SMILES: c1c(ccc(c1)OCC(CN)O)OC
• Canonical SMILES: NCC(COc1ccc(cc1)OC)O
• InChI: InChI=1S/C10H15NO3/c1-13-9-2-4-10(5-3-9)14-7-8(12)6-11/h2-5,8,12H,6-7,11H2,1H3
• InChIKey: KFQPRNVTVMCYEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-amino-3-(4-methoxyphenoxy)propan-2-ol
• IUPAC Traditional name: 1-amino-3-(4-methoxyphenoxy)propan-2-ol
• Synonyms: 1-Amino-3-(4-methoxyphenoxy)propan-2-ol; 1-Amino-3-(4-methoxyphenoxy)propan-2-ol; 4-(3-Amino-2-hydroxypropoxy)anisole

Database IDs

• CAS Number: 5002-93-7
• MDL Number: MFCD00205693
• PubChem SID: 160974266
• PubChem CID: 2735360

CALCULATED PROPERTIES

• Acid pKa: 14.095948
• 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: 21.195515 Å^3
• Polar Surface Area: 64.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110-112°C

Safety Information

• Storage Warning: Corrosive; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%
• Classification: Derivatives & analogs of Natural Compounds