Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
1025828-21-0 / benzyl 3-oxoazepane-1-carboxylate
Benzyl 3-oxoazepane-1-carboxylate | 1-CBZ-3-OXOAZEPANE | MFCD19687798
Basic Information
CAS
1025828-21-0
Multi CAS
No
Molecular Formula
C14H17NO3
Molecular Weight
247.290000
Exact Mass
247.120843
SMILES
C1CCN(CC(=O)C1)C(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C14H17NO3/c16-13-8-4-5-9-15(10-13)14(17)18-11-12-6-2-1-3-7-12/h1-3,6-7H,4-5,8-11H2
InChIKey
XEMFQWHEMOEYHP-UHFFFAOYSA-N
Synonyms
Benzyl 3-oxoazepane-1-carboxylate
1-CBZ-3-OXOAZEPANE
MFCD19687798
1-Cbz-azepan-3-one
1H-AZEPINE-1-CARBOXYLIC ACID, HEXAHYDRO-3-OXO-, PHENYLMETHYL ESTER
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.43
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
67.06
TPSA
46.61
LogP / Solubility
WLOGP
2.38
MLOGP
2.1
XLogP3
1.9
Consensus LogP
2.13
Log S (ESOL)
-2.99
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.3
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.48
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.54
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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