CAS RN: 13979-61-8
Benzoic acid, 3-broMo-5-Methoxy-2-Methyl-
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.20250815 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS13979-61-8
- Purity/Analytical Methods: >99.0%
13979-61-8 / 3-bromo-5-methoxy-2-methylbenzoic acid
Basic Information
CAS
13979-61-8
Multi CAS
No
Molecular Formula
C9H9BrO3
Molecular Weight
245.070000
Exact Mass
243.973510
SMILES
CC1=C(C=C(C=C1Br)OC)C(=O)O
InChI
InChI=1S/C9H9BrO3/c1-5-7(9(11)12)3-6(13-2)4-8(5)10/h3-4H,1-2H3,(H,11,12)
InChIKey
PYVLOORQWWPGCY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
52.39
TPSA
46.53
LogP / Solubility
WLOGP
2.46
MLOGP
2.17
XLogP3
2.5
Consensus LogP
2.38
Log S (ESOL)
-3.12
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.35
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.54
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)
-2.47
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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Benzoic acid, 3-broMo-5-Methoxy-2-Methyl-, Methyl ester
- CAS RN: 13979-62-9
- Product Code: SSC-050332
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