![CAS 1195256-01-9 1-[(BENZYLOXY)CARBONYL]AZEPANE-4-CARBOXYLIC ACID molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1195256-01-9.gif)
CAS RN: 1195256-01-9
1-[(BENZYLOXY)CARBONYL]AZEPANE-4-CARBOXYLIC ACID
- Product code: SSC-020066
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 |
1195256-01-9 / 1-phenylmethoxycarbonylazepane-4-carboxylic acid
1-[(BENZYLOXY)CARBONYL]AZEPANE-4-CARBOXYLIC ACID | MFCD16658690 | 1-((Benzyloxy)carbonyl)azepane-4-carboxylic acid
Basic Information
CAS
1195256-01-9
Multi CAS
Yes
Molecular Formula
C15H19NO4
Molecular Weight
277.310000
Exact Mass
277.131408
SMILES
C1CC(CCN(C1)C(=O)OCC2=CC=CC=C2)C(=O)O
InChI
InChI=1S/C15H19NO4/c17-14(18)13-7-4-9-16(10-8-13)15(19)20-11-12-5-2-1-3-6-12/h1-3,5-6,13H,4,7-11H2,(H,17,18)
InChIKey
JLWCNEUUHMLQAZ-UHFFFAOYSA-N
Synonyms
1-[(BENZYLOXY)CARBONYL]AZEPANE-4-CARBOXYLIC ACID
MFCD16658690
1-((Benzyloxy)carbonyl)azepane-4-carboxylic acid
1-Cbz-azepan-4-carboxylic acid
1-Cbz-azepane-4-carboxylic Acid
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.47
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
73.18
TPSA
66.84
LogP / Solubility
WLOGP
2.51
MLOGP
2.22
XLogP3
2
Consensus LogP
2.24
Log S (ESOL)
-3.16
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.65
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.91
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.63
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2
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