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CAS 101259-10-3 Benzoic acid, 4-amino-2-hydroxy-3-methoxy- molecular structure lightbox
CAS RN: 101259-10-3

Benzoic acid, 4-amino-2-hydroxy-3-methoxy-

  • Product code: SSC-002113
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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: 0.1g
  • Available purity: ＞97%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 101259-10-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ＞97% 0 Out of Stock Shenzhen Inquiry

101259-10-3 / 4-amino-2-hydroxy-3-methoxybenzoic acid

4-amino-2-hydroxy-3-methoxybenzoic acid | 4-amino-2-hydroxy-3-methoxybenzoicacid | 4-amino-2-hydroxy-3-(methyloxy)benzoic acid

Standard CAS: 101259-10-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
101259-10-3
Multi CAS
No
Molecular Formula
C8H9NO4
Molecular Weight
183.160000
Exact Mass
183.053158
SMILES
COC1=C(C=CC(=C1O)C(=O)O)N
InChI
InChI=1S/C8H9NO4/c1-13-7-5(9)3-2-4(6(7)10)8(11)12/h2-3,10H,9H2,1H3,(H,11,12)
InChIKey
AYSVPTXKRHVQAE-UHFFFAOYSA-N
Synonyms
4-amino-2-hydroxy-3-methoxybenzoic acid 4-amino-2-hydroxy-3-methoxybenzoicacid 4-amino-2-hydroxy-3-(methyloxy)benzoic acid SCHEMBL791130 MFCD23163219

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
3
Molar refractivity
46.03
TPSA
92.78

LogP / Solubility

WLOGP
0.68
MLOGP
0.6
XLogP3
1.3
Consensus LogP
0.86
Log S (ESOL)
-1.61
Class (ESOL)
Soluble
Log S (Ali)
-1.55
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.66
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)
-3.35

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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