Benzyl 1-homopiperazinecarboxylate - CAS 117009-97-9

Catalog:	BB003831
Product Name:	Benzyl 1-homopiperazinecarboxylate
CAS:	117009-97-9
Synonyms:	benzyl 1,4-diazepane-1-carboxylate

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Computed Properties

IUPAC Name:	benzyl 1,4-diazepane-1-carboxylate
Description:	Benzyl 1-homopiperazinecarboxylate (CAS# 117009-97-9 ) is a useful research chemical.
Molecular Weight:	234.29
Molecular Formula:	C13H18N2O2
Canonical SMILES:	C1CNCCN(C1)C(=O)OCC2=CC=CC=C2
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
InChI Key:	BXDQJVDEALOIQW-UHFFFAOYSA-N
Boiling Point:	130 °C0.5 mmHg (lit.)
Purity:	95 %
Density:	1.13 g/mL at 25 °C(lit.)
Appearance:	Colorless to light yellow liquid
MDL:	MFCD01863703
LogP:	1.88520

Publication Number	Title	Priority Date
WO-2021204896-A1	Macrocyclic diamine derivatives as ent inhibitors for the treatment of cancers, and combination thereof with adenosine receptor antagonists	20200407
US-2021130326-A1	Ras inhibitors	20191104
WO-2021091967-A1	Ras inhibitors	20191104
WO-2020160537-A1	Bicyclic pyridine compositions and methods of using the same for cancer therapy	20190201
WO-2020051564-A1	Polycyclic compounds and methods for the targeted degradation of rapidly accelerated fibrosarcoma polypeptides	20180907

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Related Functional Groups

Piperazines

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[1187874-30-1]
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[1217482-26-2]
(R)-piperazin-2-ylmethanol dihydrochloride
[16017-53-1]
1-(4-Chloro-benzenesulfonyl)-piperazine
[510725-49-2]
1-(Pyridin-3-ylmethyl)piperazine hydroChloride
[84477-72-5]
2,2-Dimethylpiperazine

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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	240
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	234.136827821
Formal Charge:	0
Heavy Atom Count:	17
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	234.136827821
Rotatable Bond Count:	3
Topological Polar Surface Area:	41.6 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.3