3-aminopiperidine-1-carboxamide; oxalic acid

• ChemBase ID: 284807
• Molecular Formular: C8H15N3O5
• Molecular Mass: 233.2218
• Monoisotopic Mass: 233.1011706
• SMILES: N1(C(=O)N)CC(N)CCC1.C(=O)(C(=O)O)O
• Canonical SMILES: OC(=O)C(=O)O.NC1CCCN(C1)C(=O)N
• InChI: InChI=1S/C6H13N3O.C2H2O4/c7-5-2-1-3-9(4-5)6(8)10;3-1(4)2(5)6/h5H,1-4,7H2,(H2,8,10);(H,3,4)(H,5,6)
• InChIKey: RFSMOJCAEVBESW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-aminopiperidine-1-carboxamide; oxalic acid
• IUPAC Traditional name: 3-aminopiperidine-1-carboxamide; oxalic acid
• Synonyms: 3-aminopiperidine-1-carboxamide; oxalic acid

Database IDs

• MDL Number: MFCD20731156
• PubChem SID: 180670338
• PubChem CID: 56828049

CALCULATED PROPERTIES

• Acid pKa: 16.193918
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -4.2271748
• LogD (pH = 7.4): -3.2246938
• Log P: -1.247901
• Molar Refractivity: 38.097 cm^3
• Polarizability: 14.944566 Å^3
• Polar Surface Area: 72.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.623

Product Information

• Purity: 95%