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: 0.1g, 0.25g, 1g, 5g
- 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.
1429908-33-7 / 3-methyl-4-(2-piperazin-1-ylphenyl)sulfanylbenzoic acid
Basic Information
CAS
1429908-33-7
Multi CAS
No
Molecular Formula
C18H20N2O2S
Molecular Weight
328.400000
Exact Mass
328.124549
SMILES
CC1=C(C=CC(=C1)C(=O)O)SC2=CC=CC=C2N3CCNCC3
InChI
InChI=1S/C18H20N2O2S/c1-13-12-14(18(21)22)6-7-16(13)23-17-5-3-2-4-15(17)20-10-8-19-9-11-20/h2-7,12,19H,8-11H2,1H3,(H,21,22)
InChIKey
ROOVDZHALVSNIQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
12
Fraction Csp3
0.28
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
2
Molar refractivity
93.79
TPSA
52.57
LogP / Solubility
WLOGP
3.25
MLOGP
2.88
XLogP3
1.1
Consensus LogP
2.41
Log S (ESOL)
-4.05
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.6
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.98
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.41
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5
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![CAS 1429933-33-4 2-bromo-7-iodo-9,9′-spirobi[fluorene] molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1429933-33-4.gif)
![CAS 1429939-31-0 (-)-1,13-Bis[di(3,5-diMethylphenyl)phosphino]-(5aS,8aS,14aS)-5a,6,7,8,8a,9-hexahydro-5H-[1]benzopyrano[3,2-d]xanthene, 97% (S,S,S)-(-)-Xyl-SKP molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1429939-31-0.gif)
![CAS 1429939-32-1 (+)-1,13-Bis[di(4-Methylphenyl)phosphino]-(5aR,8aR,14aR)-5a,6,7,8,8a,9-hexahydro-5H-[1]benzopyrano[3,2-d]xanthene molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1429939-32-1.gif)