CAS RN: 1435323-67-3
5-Amino-2,4-dihydroxy-benzoic acid methyl ester
- Product code: SSC-054949
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: 5g
- Available purity: ≥95%
- 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.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 5g | ≥95% | 0 Out of Stock | Shenzhen | Inquiry |
1435323-67-3 / methyl 5-amino-2,4-dihydroxybenzoate
Basic Information
CAS
1435323-67-3
Multi CAS
No
Molecular Formula
C8H9NO4
Molecular Weight
183.160000
Exact Mass
183.053158
SMILES
COC(=O)C1=CC(=C(C=C1O)O)N
InChI
InChI=1S/C8H9NO4/c1-13-8(12)4-2-5(9)7(11)3-6(4)10/h2-3,10-11H,9H2,1H3
InChIKey
OZKJEDPAZXWTSM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
5
H-bond donors
3
Molar refractivity
45.52
TPSA
92.78
LogP / Solubility
WLOGP
0.47
MLOGP
0.41
XLogP3
0.9
Consensus LogP
0.59
Log S (ESOL)
-1.55
Class (ESOL)
Soluble
Log S (Ali)
-1.4
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.36
Class (SILICOS-IT)
Soluble
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)
-3.51
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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