1-amino-3-ethoxypropan-2-ol

• ChemBase ID: 30220
• Molecular Formular: C5H13NO2
• Molecular Mass: 119.16222
• Monoisotopic Mass: 119.09462866
• SMILES: C(O)(CN)COCC
• Canonical SMILES: CCOCC(CN)O
• InChI: InChI=1S/C5H13NO2/c1-2-8-4-5(7)3-6/h5,7H,2-4,6H2,1H3
• InChIKey: PCXPPKOCUWQETF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-amino-3-ethoxypropan-2-ol
• IUPAC Traditional name: 1-amino-3-ethoxypropan-2-ol
• Synonyms: 1-Amino-3-ethoxy-propan-2-ol; 1-amino-3-ethoxypropan-2-ol; 1-Amino-3-ethoxy-propan-2-ol hydrochloride

Database IDs

• CAS Number: 35152-18-2
• MDL Number: MFCD02584985; MFCD11519407
• PubChem SID: 160993527
• PubChem CID: 15683480

CALCULATED PROPERTIES

• Acid pKa: 14.115196
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.9365664
• LogD (pH = 7.4): -3.0196505
• Log P: -0.94596136
• Molar Refractivity: 31.6734 cm^3
• Polarizability: 12.789923 Å^3
• Polar Surface Area: 55.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.94
• Hydrophobicity(logP): -0.969

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%
• Salt Data: HCl