3-amino-4-methoxybutan-1-ol

• ChemBase ID: 277980
• Molecular Formular: C5H13NO2
• Molecular Mass: 119.16222
• Monoisotopic Mass: 119.09462866
• SMILES: NC(CCO)COC
• Canonical SMILES: COCC(CCO)N
• InChI: InChI=1S/C5H13NO2/c1-8-4-5(6)2-3-7/h5,7H,2-4,6H2,1H3
• InChIKey: RJJKIMBTZBWVMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4-methoxybutan-1-ol
• IUPAC Traditional name: 3-amino-4-methoxybutan-1-ol
• Synonyms: 3-amino-4-methoxybutan-1-ol

Database IDs

• MDL Number: MFCD19982473
• PubChem SID: 164333890
• PubChem CID: 53632436

CALCULATED PROPERTIES

• Acid pKa: 15.920684
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.215402
• LogD (pH = 7.4): -3.1703937
• Log P: -1.2428095
• Molar Refractivity: 31.7902 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

• Hydrophobicity(logP): -1.045

Product Information

• Purity: 95%