3-(2-aminopyridin-3-yl)propan-1-ol

• ChemBase ID: 50582
• Molecular Formular: C8H12N2O
• Molecular Mass: 152.19368
• Monoisotopic Mass: 152.09496301
• SMILES: c1cnc(c(c1)CCCO)N
• Canonical SMILES: Nc1ncccc1CCCO
• InChI: InChI=1S/C8H12N2O/c9-8-7(4-2-6-11)3-1-5-10-8/h1,3,5,11H,2,4,6H2,(H2,9,10)
• InChIKey: RCBLWTYTSGRYGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-aminopyridin-3-yl)propan-1-ol
• IUPAC Traditional name: 3-(2-aminopyridin-3-yl)propan-1-ol
• Synonyms: 3-(2-Aminopyridin-3-yl)propan-1-ol; 3-(2-Aminopyridin-3-yl)propan-1-ol

Database IDs

• CAS Number: 89226-78-8
• MDL Number: MFCD09927103
• PubChem SID: 162055345
• PubChem CID: 46318127

CALCULATED PROPERTIES

• Acid pKa: 15.963224
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.81682026
• LogD (pH = 7.4): 0.26885587
• Log P: 0.48698506
• Molar Refractivity: 45.0869 cm^3
• Polarizability: 16.635235 Å^3
• Polar Surface Area: 59.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C8H12N2O

DETAILS

Sigma Aldrich - ADE000774

Other Notes
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