CAS RN: 1332965-96-4
7-Methyl-1-Octanol Phthalate-d4
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250222 | 100mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1332965-96-4
- Purity/Analytical Methods: >99.0%
1332965-96-4 / 2,3,4,5-tetradeuterio-6-(7-methyloctoxycarbonyl)benzoic acid
Basic Information
CAS
1332965-96-4
Multi CAS
No
Molecular Formula
C17H24O4
Molecular Weight
296.390000
Exact Mass
296.192566
SMILES
[2H]C1=C(C(=C(C(=C1[2H])C(=O)O)C(=O)OCCCCCCC(C)C)[2H])[2H]
InChI
InChI=1S/C17H24O4/c1-13(2)9-5-3-4-8-12-21-17(20)15-11-7-6-10-14(15)16(18)19/h6-7,10-11,13H,3-5,8-9,12H2,1-2H3,(H,18,19)/i6D,7D,10D,11D
InChIKey
RNCMBSSLYOAVRT-NWUDIVGLSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
9
H-bond acceptors
3
H-bond donors
1
Molar refractivity
81.61
TPSA
63.6
LogP / Solubility
WLOGP
4.15
MLOGP
3.66
XLogP3
5.6
Consensus LogP
4.47
Log S (ESOL)
-3.88
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.95
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.08
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.56
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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![CAS 1333127-74-4 5“ ‘-(3’ ‘, 5’ ‘-dicarboxy [1,1’: 4 ‘, 1’ ‘-terphenyl] -4-yl) [1,1’: 4 ‘, 1’ ‘ : 4 ”, 1 ” ‘: 3’ ”, 1 ” ”: 4 ” ”, 1 ” ” ‘: 4’ ” ”, 1 ” ” ”-seven Phenyl) -3,3 ” ” ”, 5,5 ” ” ”-tetracarboxylic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1333127-74-4.gif)