3-oxo-3-(piperidin-1-yl)propanenitrile

• ChemBase ID: 36926
• Molecular Formular: C8H12N2O
• Molecular Mass: 152.19368
• Monoisotopic Mass: 152.09496301
• SMILES: C(=O)(CC#N)N1CCCCC1
• Canonical SMILES: N#CCC(=O)N1CCCCC1
• InChI: InChI=1S/C8H12N2O/c9-5-4-8(11)10-6-2-1-3-7-10/h1-4,6-7H2
• InChIKey: ANLQHFYDQPMDJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-oxo-3-(piperidin-1-yl)propanenitrile
• IUPAC Traditional name: piperidine, 1-(cyanoacetyl)-
• Synonyms: 3-Oxo-3-(piperidin-1-yl)propanenitrile; 1-(Cyanoacetyl)piperidine; 3-Oxo-3-piperidin-1-ylpropanenitrile; 1-Cyanoacetylpiperidine; N-(2-CYANOACETYL)PIPERIDINE; 3-oxo-3-piperidinopropanenitrile; 1-(Cyanoacetyl)piperidine; 1-氰基乙酰哌啶; N-氰乙酰基哌啶

Database IDs

• CAS Number: 15029-30-8
• EC Number: 239-111-6
• MDL Number: MFCD00006487
• PubChem SID: 161000233
• PubChem CID: 84765

CALCULATED PROPERTIES

• Acid pKa: 8.441917
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.21711157
• LogD (pH = 7.4): 0.17990026
• Log P: 0.21760724
• Molar Refractivity: 41.7247 cm^3
• Polarizability: 15.804878 Å^3
• Polar Surface Area: 44.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86-89°C; 88-91 °C(lit.)

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: 3439
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 20/21/22-36/37; 22-36/37/38
• Safety Statements: 26-27-36/37/39; 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H319-H332-H335; H302-H315-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 3439 6.1/PG 3

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C8H12N2O

DETAILS

MP Biomedicals - 05213693

MP Biomedicals Rare Chemical collection