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CAS 1226975-96-7 3-Amino-4-hydroxybenzoic Acid Hydrate molecular structure lightbox
CAS RN: 1226975-96-7

3-Amino-4-hydroxybenzoic Acid Hydrate

  • Product code: SSC-025827
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 10g, 25g, 100g, 5g
  • Available purity: ≥95%
  • Inventory rows with stock: 4
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1226975-96-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
10g ≥95% 5 In Stock Hong Kong Inquiry
25g ≥95% 5 In Stock Hong Kong Inquiry
100g ≥95% 3 In Stock Beijing Inquiry
5g ≥95% 2 In Stock Hong Kong Inquiry

1226975-96-7 / 3-amino-4-hydroxybenzoic acid;hydrate

Standard CAS: 1226975-96-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1226975-96-7
Multi CAS
No
Molecular Formula
C7H9NO4
Molecular Weight
171.150000
Exact Mass
171.053158
SMILES
C1=CC(=C(C=C1C(=O)O)N)O.O
InChI
InChI=1S/C7H7NO3.H2O/c8-5-3-4(7(10)11)1-2-6(5)9;/h1-3,9H,8H2,(H,10,11);1H2
InChIKey
OVJRQUCNMUFIQI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
3
Molar refractivity
43.09
TPSA
115.05

LogP / Solubility

WLOGP
-0.15
MLOGP
-0.14
XLogP3
-0.15
Consensus LogP
-0.15
Log S (ESOL)
-1.11
Class (ESOL)
Soluble
Log S (Ali)
-0.85
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.77
Class (SILICOS-IT)
Very 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)
-3.87

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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