1-amino-3-(benzyloxy)propan-2-ol; oxalic acid

• ChemBase ID: 23960
• Molecular Formular: C12H17NO6
• Molecular Mass: 271.26648
• Monoisotopic Mass: 271.10558727
• SMILES: c1(COCC(CN)O)ccccc1.C(=O)(O)C(=O)O
• Canonical SMILES: OC(=O)C(=O)O.NCC(COCc1ccccc1)O
• InChI: InChI=1S/C10H15NO2.C2H2O4/c11-6-10(12)8-13-7-9-4-2-1-3-5-9;3-1(4)2(5)6/h1-5,10,12H,6-8,11H2;(H,3,4)(H,5,6)
• InChIKey: VMYJENYXURSTEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-amino-3-(benzyloxy)propan-2-ol; oxalic acid
• IUPAC Traditional name: 1-amino-3-(benzyloxy)propan-2-ol; oxalic acid
• Synonyms: 1-Amino-3-benzyloxy-propan-2-ol oxalate

Database IDs

• MDL Number: MFCD09997562
• PubChem SID: 160987267
• PubChem CID: 46735900

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: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false