N-[(3R,5S,7s)-adamantan-1-yl]quinoxaline-2-carboxamide

• ChemBase ID: 154163
• Molecular Formular: C19H21N3O
• Molecular Mass: 307.38954
• Monoisotopic Mass: 307.16846231
• SMILES: c1cc2ncc(nc2cc1)C(=O)N[C@@]12C[C@H]3C[C@@H](C1)C[C@H](C2)C3
• Canonical SMILES: O=C(c1cnc2c(n1)cccc2)N[C@]12C[C@@H]3C[C@@H](C2)C[C@@H](C1)C3
• InChI: InChI=1S/C19H21N3O/c23-18(17-11-20-15-3-1-2-4-16(15)21-17)22-19-8-12-5-13(9-19)7-14(6-12)10-19/h1-4,11-14H,5-10H2,(H,22,23)/t12-,13+,14-,19-
• InChIKey: ZKFVOZCCAXQXBU-KRFSREQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,5S,7s)-adamantan-1-yl]quinoxaline-2-carboxamide
• IUPAC Traditional name: N-[(3R,5S,7s)-adamantan-1-yl]quinoxaline-2-carboxamide
• Synonyms: Quinoxaline-2-carboxylic acid adamantan-1-ylamide; NPS 2390

Database IDs

• CAS Number: 226878-01-9
• MDL Number: MFCD05865239
• PubChem SID: 162248302
• PubChem CID: 7067728

CALCULATED PROPERTIES

• Acid pKa: 14.393917
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8506489
• LogD (pH = 7.4): 2.8506515
• Log P: 2.8506515
• Molar Refractivity: 86.6703 cm^3
• Polarizability: 35.135204 Å^3
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO: soluble ~5 mg/mL; H2O: insoluble
• Apperance: white solid

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥99% (HPLC)
• Description: Caution-Not Yet Fully Tested-For Research Use Only-Not For Human Use.
• Empirical Formula (Hill Notation): C19H21ON3

DETAILS

Sigma Aldrich - N4786

Biochem/physiol Actions
Type I metabotropic glutamate receptor antagonist
Legal Information
Sold with the permission of NPS Pharmaceuticals, Inc. striclty for in vitro use only.