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

• ChemBase ID: 290328
• Molecular Formular: C7H11ClN2O
• Molecular Mass: 174.62804
• Monoisotopic Mass: 174.05599066
• SMILES: NC[C@H](O)c1cccnc1.Cl
• Canonical SMILES: NC[C@@H](c1cccnc1)O.Cl
• InChI: InChI=1S/C7H10N2O.ClH/c8-4-7(10)6-2-1-3-9-5-6;/h1-3,5,7,10H,4,8H2;1H/t7-;/m0./s1
• InChIKey: PMVFSIPPTOOMTI-FJXQXJEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R)-2-amino-1-(pyridin-3-yl)ethan-1-ol hydrochloride
• IUPAC Traditional name: (1R)-2-amino-1-(pyridin-3-yl)ethanol hydrochloride
• Synonyms: (R)-2-Amino-1-(pyridin-3-yl)ethanol hydrochloride

Database IDs

• CAS Number: 1038594-01-2
• PubChem SID: 180675859
• PubChem CID: 70700270

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

Product Information

• Purity: 95+%