1-(Cyanoacetyl)piperidine

HCID 84765

Notes Reactions

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Basic information

CAS: 15029-30-8
Standard SMILES: N#CCC(=O)N1CCCCC1
InChIKey: ANLQHFYDQPMDJY-UHFFFAOYSA-N
Molecular formula: C8H12N2O
Average molar mass: 152.19 g/mol
Monoisotopic mass: 152.09496301

Names & identifiers

Preferred name: 1-(Cyanoacetyl)piperidine
IUPAC: 3-oxo-3-piperidin-1-ylpropanenitrile
English name: 1-Cyanoacetylpiperidine
Molecular formula: C8H12N2O
Molecular weight: 152.19

Names & synonyms

1-(Cyanoacetyl)piperidineEINECS 239-111-6DTXSID80164513NSC 102772RefChem:427514DTXCID2087004239-111-615029-30-83-oxo-3-(piperidin-1-yl)propanenitrile1-Cyanoacetylpiperidine3-oxo-3-piperidin-1-ylpropanenitrilePiperidine, 1-(cyanoacetyl)-

Show more names

AKOS B028884AKOS BBS-00006371RARECHEM BG FB 0101TIMTEC-BB SBB000112CyanoacetylpiperidineN-Cyanoacetylpiperdine1-CYANOACETYLPIPERIDINE 98%

MFCD00006487N-Cyanoacetylpiperidine1-Piperidinepropanenitrile, beta-oxo-b-Oxo-1-piperidinepropanenitrileN-(2-Cyanoacetyl)piperidine3-oxo-3-piperidylpropanenitrileNSC-102772beta-Oxo-1-piperidinepropanenitrile

Database identifiers

CAS: 15029-30-8
PubChem CID: 84765
DTXSID: DTXSID80164513
UNII: 833V4HG6Q6
EC Number: 239-111-6
Nikkaji: J81.813E

Properties

Computed structural properties

XLogP: 0.5
Topological polar surface area: 44.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 11
Formal charge: 0
Complexity: 186

Physicochemical properties

Melting point: 88 · 88-91 °C (lit.)
Boiling point: 274.67 °C · 274.67°C (rough estimate)
Density: 1.0996 · 1.0996 (rough estimate)
refractive index: 1.494 · 1.4940 (estimate)
storage temp.: 2 · 2-8°C
form: solid
pka: 6.18 · 6.18±0.20(Predicted)
Appearance: White to off-white Solid
InChI: 1S/C8H12N2O/c9-5-4-8(11)10-6-2-1-3-7-10/h1-4,6-7H2
InChIKey: ANLQHFYDQPMDJY-UHFFFAOYSA-N
SMILES: O=C(CC#N)N1CCCCC1
CAS DataBase Reference: 15029 · 15029-30-8(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning

Safety & regulation

Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
ridadr: UN 3439 6.1/PG 3
hs_code: 29333999
risk_code: 20/21/22-36/37
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn,Xi
hazard_note: Harmful/Irritant
safety_code: 26-27-36/37/39
hazard_class: 6.1
Storage Class: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
packing_group: III
target organs: Respiratory system

Chemistry & industry

Suppliers36 total

艾吉析科技（上海）有限公司17717235263 · [email protected]

毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]

Sichuan Biosynce Pharmatech Co., Ltd.[email protected]

武汉欣扬瑞和化学科技有限公司153-07155313 15307155313 · [email protected]

上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]

Related reactions

3 records

New reaction record

HRID 716061As reactantuspto-grants-2015_11

HRID 1725972As reactantuspto-grants-2009_02

HRID 1920620As reactantuspto-grants-2012_05

Compound notes

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