2-(1-{[1,3]oxazolo[4,5-b]pyridin-2-yl}piperidin-3-yl)acetic acid

• ChemBase ID: 33156
• Molecular Formular: C13H15N3O3
• Molecular Mass: 261.2765
• Monoisotopic Mass: 261.11134136
• SMILES: n1c(N2CC(CC(=O)O)CCC2)oc2c1nccc2
• Canonical SMILES: OC(=O)CC1CCCN(C1)c1nc2c(o1)cccn2
• InChI: InChI=1S/C13H15N3O3/c17-11(18)7-9-3-2-6-16(8-9)13-15-12-10(19-13)4-1-5-14-12/h1,4-5,9H,2-3,6-8H2,(H,17,18)
• InChIKey: RQPQDIQEOABIAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-{[1,3]oxazolo[4,5-b]pyridin-2-yl}piperidin-3-yl)acetic acid
• IUPAC Traditional name: (1-{[1,3]oxazolo[4,5-b]pyridin-2-yl}piperidin-3-yl)acetic acid
• Synonyms: (1-[1,3]Oxazolo[4,5-b]pyridin-2-ylpiperidin-3-yl)-acetic acid

Database IDs

• MDL Number: MFCD09701631
• PubChem SID: 160996463
• PubChem CID: 25219098

CALCULATED PROPERTIES

• Acid pKa: 4.4720774
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.49366802
• LogD (pH = 7.4): -1.2722694
• Log P: 1.5591573
• Molar Refractivity: 68.9209 cm^3
• Polarizability: 26.126299 Å^3
• Polar Surface Area: 79.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false