6-(azepan-1-yl)pyrazine-2-carboxylic acid

• ChemBase ID: 50481
• Molecular Formular: C11H15N3O2
• Molecular Mass: 221.2557
• Monoisotopic Mass: 221.11642674
• SMILES: n1c(C(=O)O)cncc1N1CCCCCC1
• Canonical SMILES: OC(=O)c1cncc(n1)N1CCCCCC1
• InChI: InChI=1S/C11H15N3O2/c15-11(16)9-7-12-8-10(13-9)14-5-3-1-2-4-6-14/h7-8H,1-6H2,(H,15,16)
• InChIKey: WLAUDLMNJJQYJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(azepan-1-yl)pyrazine-2-carboxylic acid
• IUPAC Traditional name: 6-(azepan-1-yl)pyrazine-2-carboxylic acid
• Synonyms: 6-(1-Azepanyl)-2-pyrazinecarboxylic acid

Database IDs

• MDL Number: MFCD01412252
• PubChem SID: 162055244
• PubChem CID: 53410263

CALCULATED PROPERTIES

• Acid pKa: 4.178368
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.22884658
• LogD (pH = 7.4): -1.4765034
• Log P: 1.5787704
• Molar Refractivity: 60.1135 cm^3
• Polarizability: 22.371443 Å^3
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false