CAS 103816-19-9 4-Piperidinopiperidine-1-carbonyl chloride (HCID 9813375)

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Basic information

CAS: 103816-19-9
Standard SMILES: O=C(Cl)N1CCC(N2CCCCC2)CC1
InChIKey: YDNSNQRKIINKPV-UHFFFAOYSA-N
Molecular formula: C11H19ClN2O
Average molar mass: 230.73 g/mol
Monoisotopic mass: 230.11859091

Names & identifiers

Preferred name: 4-Piperidinopiperidine-1-carbonyl chloride
IUPAC: 4-piperidin-1-ylpiperidine-1-carbonyl chloride
English name: 1-Chlorocarbonyl-4-piperidinopiperidine
Molecular formula: C11H19ClN2O
Molecular weight: 230.73

Names & synonyms

[1,4'-Bipiperidine]-1'-carbonyl chloride4-Piperidinopiperidine-1-carbonyl chloride(1,4'-Bipiperidine)-1'-carbonyl chlorideRefChem:526547682-939-1103816-19-91-Chlorocarbonyl-4-piperidinopiperidine[1,4']Bipiperidinyl-1'-carbonyl chloride4-piperidin-1-ylpiperidine-1-carbonyl chlorideMFCD084456121,4'-BIPIPERIDINYL-1'-CARBONYL CHLORIDE[1,4'-Bipiperidine]-1'-carbonylchloride

Show more names

Irinotecan Impurity 231-CHLOROCARBONYL-4-PIPERIDINOPERIDINE1,4']Bipiperidinyl-1'-carbonyl chloride1,4'-bipiperidine]-1'-carbonyl chloride4-PIPERIDINOPIPERIDINE-1-CARBONYL CHLOR&1,4'-Bipiperidine]-1'-carbonyl chloride (9CI, ACI)forMyl[4-(piperidin-1-yl)piperidin-1-yl]chloranuide

4-(1-piperidyl)piperidine-1-carbonyl Chloride[1,4'-Bipiperidine]-1'-carbonyl Chloride; 1,4'-Bipiperidinyl-1'-carbonyl chloride; 1-Chlorocarbonyl-4-piperidinopiperidine; 4-Piperidinopiperidine-1-carbonyl chlorideSCHEMBL1401624DTXSID80431070YDNSNQRKIINKPV-UHFFFAOYSA-N4-piperidylpiperidinecarbonyl chloride4-piperidinopiperidinecarbonyl chloride4-piperidinopiperidinocarbonyl chloride

Properties

Computed structural properties

XLogP: 2.2
Topological polar surface area: 23.6 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 15
Formal charge: 0
Complexity: 221

Physicochemical properties

Melting point: 60 · 60-64°C
Boiling point: 344.5 · 344.5±31.0 °C(Predicted)
Density: 1.184 · 1.184±0.06 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
solubility: Acetonitrile (Slightly), Chloroform (Slightly, Heated)
pka: 9.19 · 9.19±0.20(Predicted)
form: Solid
color: Off-White to Light Beige
Stability: Moisture Sensitive
InChI: 1S/C11H19ClN2O/c12-11(15)14-8-4-10(5-9-14)13-6-2-1-3-7-13/h10H,1-9H2
InChIKey: YDNSNQRKIINKPV-UHFFFAOYSA-N
SMILES: ClC(=O)N1CCC(CC1)N2CCCCC2
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 5 · GHS05,GHS07
Signal word: Danger

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

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

P260, P264, P270, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P330, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 38 reports by companies from 1 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

wgk: 3
ridadr: UN 3261 8 / PGIII
risk_code: 34
Signal word: Danger
Symbol(GHS): GHS05,GHS07
hazard_code: C
safety_code: 26-27-36/37/39-45
Storage Class: 8A - Combustible corrosive hazardous materials
Hazard statements: H302-H314
Hazard Classifications: Acute Tox. 4 OralSkin Corr. 1B
Precautionary statements: P280-P305+P351+P338-P310

Chemistry & industry

Applications

UsesReactant for synthesis of:Macrocyclic ureas as selective Chk1 inhibitorsEtoposide prodrug for dual prodrug-enzyme antitumor therapyPhosphodiesterase 4 inhibitorsCamptothecin analogs