CAS 117009-97-9 Benzyl 1,4-diazepane-1-carboxylate (HCID 4384955)

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Basic information

CAS: 117009-97-9
Standard SMILES: O=C(OCc1ccccc1)N1CCCNCC1
InChIKey: BXDQJVDEALOIQW-UHFFFAOYSA-N
Molecular formula: C13H18N2O2
Average molar mass: 234.29 g/mol
Monoisotopic mass: 234.13682782

Names & identifiers

Preferred name: Benzyl 1,4-diazepane-1-carboxylate
IUPAC: benzyl 1,4-diazepane-1-carboxylate
English name: Benzyl 1-homopiperazine carboxylate
Molecular formula: C13H18N2O2
Molecular weight: 234.29

Names & synonyms

Benzyl 1,4-diazepane-1-carboxylateRefChem:566558628-611-3117009-97-9Benzyl 1-homopiperazinecarboxylateCbz-homopiperazineMFCD01863703N-Cbz-homopiperazine1-Cbz-homopiperazine1H-1,4-Diazepine-1-carboxylic acid, hexahydro-, phenylmethyl ester1-CBZ-HOMOPIPERIDINEN-(Benzyloxycarbonyl)homopiperazine

Show more names

1-Homopiperazinecarboxylate1,4-Diazepane, N1-CBZ protectedHomopiperazine, N1-CBZ protected2-benzyl-1,4-diazepane-1-carboxylateBenzyl 1-homopiperazinecarboxylate 96%1-(Benzyloxycarbonyl)hoMopiperazine, 96%1-homopiperazinecarboxylicacidbenzylester1,4-diazepane-1-carboxylic acid (phenylmethyl) ester

1-homopiperazinecarboxylSCHEMBL64989SCHEMBL55425971-benzyloxycarbonylhomopiperazineN-BenzyloxycarbonylhomopiperazineCHEMBL5307246DTXSID604027031-(Benzyloxycarbonyl)homopiperazine

Database identifiers

CAS: 117009-97-9
PubChem CID: 4384955
DTXSID: DTXSID60402703
ChEMBL: CHEMBL5307246
EC Number: 628-611-3
Nikkaji: J2.619.562D

Properties

Computed structural properties

XLogP: 1.3
Topological polar surface area: 41.6 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 17
Formal charge: 0
Complexity: 240

Physicochemical properties

Boiling point: 130 °C/0.5 · 130 °C/0.5 mmHg (lit.)
Density: 1.13 g/mL · 1.13 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.545(lit.)
Flash point: 230 °F · >230 °F
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
pka: 10.42 · 10.42±0.20(Predicted)
Appearance: Colorless to light yellow Liquid
InChI: InChI=1S/C13H18N2O2/c16-13(15-9-4-7-14-8-10-15)17-11-12-5-2-1-3-6-12/h1-3,5-6,14H,4,7-11H2
InChIKey: BXDQJVDEALOIQW-UHFFFAOYSA-N
SMILES: N1(C(OCC2=CC=CC=C2)=O)CCCNCC1
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335

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 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.