CAS 37675-18-6 Ethyl (3S)-piperidine-3-carboxylate (HCID 187784)

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Basic information

CAS: 37675-18-6
Standard SMILES: CCOC(=O)[C@H]1CCCNC1
InChIKey: XIWBSOUNZWSFKU-ZETCQYMHSA-N
Molecular formula: C8H15NO2
Average molar mass: 157.21 g/mol
Monoisotopic mass: 157.11027872

Names & identifiers

Preferred name: Ethyl (3S)-piperidine-3-carboxylate
IUPAC: ethyl (3S)-piperidine-3-carboxylate
English name: Ethyl (3S)-piperidine-3-carboxylate
Molecular formula: C8H15NO2
Molecular weight: 157.21

Names & synonyms

37675-18-6ethyl (3S)-piperidine-3-carboxylateDTXSID10191110RefChem:138455DTXCID20113601609-464-4(S)-Ethyl piperidine-3-carboxylate(S)-(+)-Nipecotic Acid Ethyl EsterEthyl (S)-piperidine-3-carboxylateMFCD00792499Ethyl (S)-nipecotate(S)-Ethyl nipecotate

Show more names

H-S-3PIP-OET(S)-nipecotate(S)-ETHYL-NIPECOTATEEthyl L-nipecotate, 97%(3s)-(+)-ethyl Nipecotate(S)-1-BOC-ETHYL NIPECOTATE(S)-Ethyl piperidine-3-ca...

(S)-(+)-ETHYL NIPECOTATEEthyl (S)-(+)-NipecotateEthyl (S)-(+)-3-Piperidinecarboxylate(s)-(+)-ethylnipecotateSCHEMBL134525N0679CS-W010912EN300-83429

Database identifiers

CAS: 37675-18-6
PubChem CID: 187784
DTXSID: DTXSID10191110
EC Number: 609-464-4
Nikkaji: J231.782F

Properties

Computed structural properties

XLogP: 0.1
Topological polar surface area: 38.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 11
Formal charge: 0
Complexity: 136

Physicochemical properties

Boiling point: 102 · 102-104 °C/7 mmHg(lit.)
Density: 1.043 g/mL · 1.043 g/mL at 25 °C
refractive index: 20 · n20/D 1.471
Flash point: 77 °C · 77 °C
storage temp.: -20 °C · Keep in dark place,Inert atmosphere,Store in freezer, under -20°C
pka: 9.35 · 9.35±0.10(Predicted)
form: clear liquid
color: Colorless to Almost colorless
Specific Gravity: 1.012 · 1.012
optical activity: -3.4 ° · -3.4°(C=0.01 g/ml, CHCL3, 20°C, 589nm)
Sensitive: Light, Air & Moisture Sensitive
InChI: 1S/C8H15NO2/c1-2-11-8(10)7-4-3-5-9-6-7/h7,9H,2-6H2,1H3/t7-/m0/s1
InChIKey: XIWBSOUNZWSFKU-ZETCQYMHSA-N
SMILES: CCOC(=O)[C@H]1CCCNC1
CAS DataBase Reference: 37675 · 37675-18-6(CAS DataBase Reference)

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H315 (10.9%): Causes skin irritation [Warning Skin corrosion/irritation]

P264, P264+P265, P280, P302+P352, P305+P354+P338, P317, P321, P332+P317, and P362+P364 (click each P-code to see the statement)

Aggregated GHS information provided per 46 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (10.9%)

Safety data

PPE: Eyeshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
ridadr: NA 1993 / PGIII
hs_code: 29339900
risk_code: 36/37/38-41
Signal word: Danger
Symbol(GHS): GHS05
hazard_code: Xi
safety_code: 26-36/37/39-39-36
Storage Class: 10 - Combustible liquids
Hazard statements: H318
Hazard Classifications: Eye Dam. 1
Precautionary statements: P280-P305+P351+P338

Chemistry & industry

Applications · 1 item

UsesReactant for synthesis of:DPP-4 inhibitorsJAK2 inhibitorsSerotonin and noradrenaline reuptake inhibitorsHuman tryptase inhibitorsAnti-thrombotic nicecotamidesReactive for oxidative C-arylation of free (NH)-heterocycles via direct (sp3) C-H bond functionalization