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

• ChemBase ID: 16703
• Molecular Formular: C10H15NO2
• Molecular Mass: 181.2316
• Monoisotopic Mass: 181.11027873
• SMILES: c1(COCC(CN)O)ccccc1
• Canonical SMILES: NCC(COCc1ccccc1)O
• InChI: InChI=1S/C10H15NO2/c11-6-10(12)8-13-7-9-4-2-1-3-5-9/h1-5,10,12H,6-8,11H2
• InChIKey: ZGHLNQMMKJNJIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-amino-3-(benzyloxy)propan-2-ol
• IUPAC Traditional name: 1-amino-3-(benzyloxy)propan-2-ol
• Synonyms: 1-Amino-3-benzyloxy-2-propanol; 3-Benzyloxy-2-hydroxy-1-propylamine; 1-Amino-3-benzyloxy-propan-2-ol; 1-amino-3-(benzyloxy)propan-2-ol; 3-苄氧基-2-羟基-1-丙胺

Database IDs

• CAS Number: 90503-15-4
• MDL Number: MFCD00183222
• PubChem SID: 160980010
• PubChem CID: 342795

CALCULATED PROPERTIES

• Acid pKa: 14.114331
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.5689003
• LogD (pH = 7.4): -1.6519777
• Log P: 0.42170382
• Molar Refractivity: 51.5374 cm^3
• Polarizability: 20.526318 Å^3
• Polar Surface Area: 55.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74 - 76°C
• Hydrophobicity(logP): 0.47

Safety Information

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

Product Information

• Purity: 95%; 99%