4-hydroxybutan-1-aminium

• ChemBase ID: 2271
• Molecular Formular: C4H12NO+
• Molecular Mass: 90.14418
• Monoisotopic Mass: 90.09188901
• SMILES: [NH3+]CCCCO
• Canonical SMILES: OCCCC[NH3+]
• InChI: InChI=1S/C4H11NO/c5-3-1-2-4-6/h6H,1-5H2/p+1
• InChIKey: BLFRQYKZFKYQLO-UHFFFAOYSA-O

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxybutan-1-aminium
• IUPAC Traditional name: 4-hydroxybutan-1-aminium
• Synonyms: 4-Hydroxybutan-1-Aminium

Database IDs

• PubChem SID: 160965724; 46506838
• PubChem CID: 448524

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.972589
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -3.7532248
• LogD (pH = 7.4): -3.1302938
• Log P: -0.73823845
• Molar Refractivity: 37.0139 cm^3
• Polarizability: 10.182215 Å^3
• Polar Surface Area: 47.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -2.5
• LOG S: -0.72
• Solubility (Water): 2.41e+01 g/l

DETAILS

DrugBank - DB02541

Drug information: experimental