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
- Available purity: ≥97%
- Inventory rows with stock: 3
- 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.
46113-76-2 / 5-butylbenzene-1,3-diol
Basic Information
CAS
46113-76-2
Multi CAS
No
Molecular Formula
C10H14O2
Molecular Weight
166.220000
Exact Mass
166.099380
InChI
InChI=1S/C10H14O2/c1-2-3-4-8-5-9(11)7-10(12)6-8/h5-7,11-12H,2-4H2,1H3
InChIKey
JOZMGUQZTOWLAS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
48.38
TPSA
40.46
LogP / Solubility
WLOGP
2.44
MLOGP
2.14
XLogP3
3.1
Consensus LogP
2.56
Log S (ESOL)
-2.58
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.68
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.13
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
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Customers Also Viewed
-
-
-
-
-
6-CHLORO-1,1-DIOXO-1,2-DIHYDRO-1-BENZO[D]ISOTHIAZOL-3-ONE
- CAS RN: 46149-10-4
- Product Code: SSC-153697
-
1,3-DiMethyl-1H-pyrrolo[3,2-d]pyriMidine-2,4(3H,5H)-dione
- CAS RN: 46155-89-9
- Product Code: starshine_CAS46155-89-9
- Purity/Analytical method: >99.0%
![CAS 46149-10-4 6-CHLORO-1,1-DIOXO-1,2-DIHYDRO-1-BENZO[D]ISOTHIAZOL-3-ONE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB6493556.gif)
![CAS 46155-89-9 1,3-DiMethyl-1H-pyrrolo[3,2-d]pyriMidine-2,4(3H,5H)-dione molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/46155-89-9.gif)