2-amino-1-(pyridin-3-yl)ethan-1-ol

• ChemBase ID: 275747
• Molecular Formular: C7H10N2O
• Molecular Mass: 138.1671
• Monoisotopic Mass: 138.07931295
• SMILES: c1(C(O)CN)cnccc1
• Canonical SMILES: NCC(c1cccnc1)O
• InChI: InChI=1S/C7H10N2O/c8-4-7(10)6-2-1-3-9-5-6/h1-3,5,7,10H,4,8H2
• InChIKey: BTKNUYMZBBWHIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-(pyridin-3-yl)ethan-1-ol
• IUPAC Traditional name: 2-amino-1-(pyridin-3-yl)ethanol
• Synonyms: 2-amino-1-pyridin-3-ylethanol; 2-amino-1-(pyridin-3-yl)ethan-1-ol; 2-AMINO-1-PYRIDIN-3-YL-ETHANOL

Database IDs

• CAS Number: 92990-44-8
• MDL Number: MFCD03840172
• PubChem SID: 164331657
• PubChem CID: 3710594

CALCULATED PROPERTIES

• Acid pKa: 13.877001
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.6680422
• LogD (pH = 7.4): -2.3903506
• Log P: -0.7489931
• Molar Refractivity: 38.337 cm^3
• Polarizability: 15.249694 Å^3
• Polar Surface Area: 59.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.222

Product Information

• Purity: 95%; 98%