CAS 78190-11-1 1-((Benzyloxy)carbonyl)piperidine-3-carboxylic acid (HCID 234339)

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Basic information

CAS: 78190-11-1
Standard SMILES: O=C(O)C1CCCN(C(=O)OCc2ccccc2)C1
InChIKey: FFLPIVZNYJKKDM-UHFFFAOYSA-N
Molecular formula: C14H17NO4
Average molar mass: 263.29 g/mol

Names & identifiers

Preferred name: 1-((Benzyloxy)carbonyl)piperidine-3-carboxylic acid
IUPAC: 1-phenylmethoxycarbonylpiperidine-3-carboxylic acid
English name: 1-[(Benzyloxy)carbonyl]-3-piperidinecarboxylic acid
Molecular formula: C14H17NO4
Molecular weight: 263.29

Names & synonyms

1-[(BENZYLOXY)CARBONYL]PIPERIDINE-3-CARBOXYLIC ACID1-((benzyloxy)carbonyl)piperidine-3-carboxylic acidRefChem:418795806-927-478190-11-11-[(benzyloxy)carbonyl]-3-piperidinecarboxylic acidn-cbz-piperidine-3-carboxylic acid(R)-N-Cbz-Piperidine-3-carboxylic acid1-Benzyloxycarbonylpiperidine-3-carboxylic acidMFCD029312821-CBZ-3-PIPERIDINECARBOXYLIC ACID1-phenylmethoxycarbonylpiperidine-3-carboxylic acid

Show more names

Cbz-DL-Nip-OHBUTTPARK 43\57-09RARECHEM AK RZ 0057TIMTEC-BB SBB0030781-CBZ-NIPECOTIC ACIDZ-Nipecotic Acid, 95%Z-Nipecotic acid, 98%+Z-Piperidine acid, 95%1-Carbobenzoxynipecotic Acid

1-Carbobenzoxy-3-piperidinecarboxylic Acid1-(benzyloxycarbonyl)piperidine-3-carboxylic acidAKOS016346146AC-224711-[(benzyloxy)carbonyl]-3-piperidinecarboxylicacidN-Cbz-nipecotic acid1-[benzyloxycarbonyl]piperidine-3-carboxylic acid1-((benzyloxy)carbonyl)-3-piperidinecarboxylic acid

Properties

Computed structural properties

XLogP: 1.6
Topological polar surface area: 66.8 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 4
Heavy atoms: 19
Formal charge: 0
Complexity: 325

Physicochemical properties

Melting point: 90 · 90-94 °C
Boiling point: 443.9 · 443.9±45.0 °C(Predicted)
Density: 1.265 · 1.265±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
solubility: soluble in Methanol
form: powder to crystal
pka: 4.48 · 4.48±0.20(Predicted)
color: White to Almost white
optical activity: Consistent with structure
InChI: InChI=1S/C14H17NO4/c16-13(17)12-7-4-8-15(9-12)14(18)19-10-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2,(H,16,17)
InChIKey: FFLPIVZNYJKKDM-UHFFFAOYSA-N
SMILES: N1(C(OCC2=CC=CC=C2)=O)CCCC(C(O)=O)C1
CAS DataBase Reference: 78190 · 78190-11-1(CAS DataBase Reference)
Symbol(GHS): 2 · GHS02,GHS06
Signal word: Danger

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

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

Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

hs_code: 29333990
risk_code: 36/37/38-41
Signal word: Danger
Symbol(GHS): GHS02,GHS06
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-37/39-39
Hazard statements: H301-H228
Precautionary statements: P210-P240-P241-P264-P270-P280-P310-P330-P370+P378-P405-P501