Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 5g, 0.1g, 0.25g, 1g, 10g
- Available purity: >95%
- Inventory rows with stock: 4
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 5g | >95% | 3 In Stock | Shenzhen | Inquiry |
| 0.1g | >95% | 1 In Stock | Shanghai | Inquiry |
| 0.25g | >95% | 1 In Stock | Beijing | Inquiry |
| 1g | >95% | 1 In Stock | Shanghai | Inquiry |
| 10g | >95% | 0 Out of Stock | Hong Kong | Inquiry |
446831-28-3 / 3-piperazin-1-ylbenzoic acid
Basic Information
CAS
446831-28-3
Multi CAS
Yes
Molecular Formula
C11H14N2O2
Molecular Weight
206.240000
Exact Mass
206.105528
InChI
InChI=1S/C11H14N2O2/c14-11(15)9-2-1-3-10(8-9)13-6-4-12-5-7-13/h1-3,8,12H,4-7H2,(H,14,15)
InChIKey
GHDMVTUOLYXWCO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
58.48
TPSA
52.57
LogP / Solubility
WLOGP
0.79
MLOGP
0.7
XLogP3
-1.6
Consensus LogP
-0.04
Log S (ESOL)
-1.78
Class (ESOL)
Soluble
Log S (Ali)
-1.82
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.9
Class (SILICOS-IT)
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)
-3.41
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Customers Also Viewed
-
N-benzoyl-2-ethylhexylamine
- CAS RN: 446838-10-4
- Product Code: starshine_CAS446838-10-4
- Purity/Analytical method: >99.0%
-
-
Fmoc-Dab(Boc,Me)-OH
- CAS RN: 446847-81-0
- Product Code: starshine_CAS446847-81-0
- Purity/Analytical method: >99.0%
-
BENZOIC ACID, 4-[(CHLOROSULFONYL)METHYL]-, ETHYL ESTER
- CAS RN: 446847-82-1
- Product Code: SSC-152710
-
2-(2-BROMO-PYRIDIN-4-YL)-1-PYRIDIN-2-YL-ETHANONE
- CAS RN: 446852-65-9
- Product Code: SSC-152711
-
![CAS 446847-82-1 BENZOIC ACID, 4-[(CHLOROSULFONYL)METHYL]-, ETHYL ESTER molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/446847-82-1.gif)
