Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g, 5g, 10g, 25g
- Available purity: >97%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
101084-39-3 / 3-bromo-2-methoxybenzoic acid
3-Bromo-4-methoxybenzoic acid | 3-Bromo-p-anisic acid | BENZOIC ACID, 3-BROMO-4-METHOXY-
Basic Information
CAS
101084-39-3
Multi CAS
Yes
Molecular Formula
C8H7BrO3
Molecular Weight
231.040000
Exact Mass
229.957860
SMILES
COC1=C(C=CC=C1Br)C(=O)O
InChI
InChI=1S/C8H7BrO3/c1-12-7-5(8(10)11)3-2-4-6(7)9/h2-4H,1H3,(H,10,11)
InChIKey
PIBPHOFXQUUPTM-UHFFFAOYSA-N
Synonyms
3-Bromo-4-methoxybenzoic acid
3-Bromo-p-anisic acid
BENZOIC ACID, 3-BROMO-4-METHOXY-
F82QV9Q9FX
EINECS 202-768-4
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
47.65
TPSA
46.53
LogP / Solubility
WLOGP
2.16
MLOGP
1.9
XLogP3
2.1
Consensus LogP
2.05
Log S (ESOL)
-2.87
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.01
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.19
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)
-2.6
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Acute Toxic
Signal
Danger
GHS Hazard Statements
H301 (97.6%): Toxic if swallowed [Danger Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P316, P321, P330, P405, and P501
