CAS RN: 208588-34-5
benzyl4-aminobenzoatehydrochloride(WXC08075)
- Product code: SSC-098033
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 | Shanghai | Inquiry |
208588-34-5 / benzyl 4-aminobenzoate;hydrochloride
Basic Information
CAS
208588-34-5
Multi CAS
No
Molecular Formula
C14H14ClNO2
Molecular Weight
263.720000
Exact Mass
263.071306
SMILES
C1=CC=C(C=C1)COC(=O)C2=CC=C(C=C2)N.Cl
InChI
InChI=1S/C14H13NO2.ClH/c15-13-8-6-12(7-9-13)14(16)17-10-11-4-2-1-3-5-11;/h1-9H,10,15H2;1H
InChIKey
LGUPRLAPQNVKST-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
12
Fraction Csp3
0.07
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
73.66
TPSA
52.32
LogP / Solubility
WLOGP
3.05
MLOGP
2.69
XLogP3
3.05
Consensus LogP
2.93
Log S (ESOL)
-3.69
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.92
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.26
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.16
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
Customers Also Viewed
-
2-benzyl-6-nitro-1,2,3,4-tetrahydroisoquinoline
- CAS RN: 208589-95-1
- Product Code: SSC-098034
-
2-methylthio-N-6-isopentenyladenosine
- CAS RN: 20859-00-1
- Product Code: starshine_CAS20859-00-1
- Purity/Analytical method: >99.0%
-
-
N,N-diisopropyl-8,9,10,11,12,13,14,15-octahydrodinaphtho[2,1-d:1′,2′-f][1,3,2]dioxaphosphepin-4-amine
- CAS RN: 208593-05-9
- Product Code: SSC-098037
-
-
N,N,N-trimethyl-1-(pyridin-4-yl)methanaminium iodide
- CAS RN: 20863-50-7
- Product Code: starshine_CAS20863-50-7
- Purity/Analytical method: >99.0%
![CAS 208593-05-9 N,N-diisopropyl-8,9,10,11,12,13,14,15-octahydrodinaphtho[2,1-d:1′,2′-f][1,3,2]dioxaphosphepin-4-amine molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/208593-05-9.gif)
