1-(methoxycarbonyl)piperidine-4-carboxylic acid

• ChemBase ID: 40283
• Molecular Formular: C8H13NO4
• Molecular Mass: 187.19312
• Monoisotopic Mass: 187.0844579
• SMILES: N1(C(=O)OC)CCC(C(=O)O)CC1
• Canonical SMILES: COC(=O)N1CCC(CC1)C(=O)O
• InChI: InChI=1S/C8H13NO4/c1-13-8(12)9-4-2-6(3-5-9)7(10)11/h6H,2-5H2,1H3,(H,10,11)
• InChIKey: FDQGMCHKKYRKCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(methoxycarbonyl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(methoxycarbonyl)piperidine-4-carboxylic acid
• Synonyms: 1-(Methoxycarbonyl)-4-piperidinecarboxylic acid; Piperidine-1,4-dicarboxylic acid monomethyl ester; 4-Carboxy-1-(methoxycarbonyl)piperidine; 1-(Methoxycarbonyl)piperidine-4-carboxylic acid

Database IDs

• CAS Number: 197585-42-5
• MDL Number: MFCD02082494
• PubChem SID: 162045046
• PubChem CID: 1490569

CALCULATED PROPERTIES

• Acid pKa: 4.2312293
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1797098
• LogD (pH = 7.4): -2.9025006
• Log P: 0.109465584
• Molar Refractivity: 44.2648 cm^3
• Polarizability: 17.295618 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 97 - 99 °C; 97-99°C
• Partition Coefficient: 0.0080

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%