1-Cbz-1,4-diazepan-5-one - CAS 18158-16-2
Catalog: |
BB013820 |
Product Name: |
1-Cbz-1,4-diazepan-5-one |
CAS: |
18158-16-2 |
Synonyms: |
5-oxo-1,4-diazepane-1-carboxylic acid (phenylmethyl) ester; benzyl 5-oxo-1,4-diazepane-1-carboxylate |
IUPAC Name: | benzyl 5-oxo-1,4-diazepane-1-carboxylate |
Description: | 1-Cbz-1,4-diazepan-5-one (CAS# 18158-16-2) is a useful research chemical. |
Molecular Weight: | 248.28 |
Molecular Formula: | C13H16N2O3 |
Canonical SMILES: | C1CN(CCNC1=O)C(=O)OCC2=CC=CC=C2 |
InChI: | InChI=1S/C13H16N2O3/c16-12-6-8-15(9-7-14-12)13(17)18-10-11-4-2-1-3-5-11/h1-5H,6-10H2,(H,14,16) |
InChI Key: | FWIFVWFHEUKZII-UHFFFAOYSA-N |
Boiling Point: | 468.7 °C at 760 mmHg |
Density: | 1.204 g/cm3 |
MDL: | MFCD03426387 |
LogP: | 1.41180 |
GHS Hazard Statement: | H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]; H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]; H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation] |
Precautionary Statement: | 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 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
WO-2021028382-A1 | [1,2,4]triazolo[1,5-c]quinazolin-5-amines | 20190812 |
AU-2009272893-A1 | Novel heterocyclyl compounds for treatment of cardiovascular disease | 20080716 |
CA-2730056-A1 | Novel heterocyclyl compounds for treatment of cardiovascular disease | 20080716 |
EP-2307387-A1 | Novel heterocyclyl compounds for treatment of cardiovascular disease | 20080716 |
EP-2307387-B1 | Novel heterocyclyl compounds for treatment of cardiovascular disease | 20080716 |
Complexity: | 301 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 248.11609238 |
Formal Charge: | 0 |
Heavy Atom Count: | 18 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 248.11609238 |
Rotatable Bond Count: | 3 |
Topological Polar Surface Area: | 58.6 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 0.6 |
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