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CAS 129511-06-4 methyl 4-amino-5-chloro-2-hydroxybenzoate molecular structure lightbox
CAS RN: 129511-06-4

methyl 4-amino-5-chloro-2-hydroxybenzoate

  • Product code: SSC-036490
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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, 0.25g, 1g
  • Available purity: ≥95%
  • 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 129511-06-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 0 Out of Stock Shanghai Inquiry
0.25g ≥95% 0 Out of Stock Shanghai Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

129511-06-4 / methyl 4-amino-5-chloro-2-hydroxybenzoate

Standard CAS: 129511-06-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
129511-06-4
Multi CAS
No
Molecular Formula
C8H8ClNO3
Molecular Weight
201.610000
Exact Mass
201.019271
SMILES
COC(=O)C1=CC(=C(C=C1O)N)Cl
InChI
InChI=1S/C8H8ClNO3/c1-13-8(12)4-2-5(9)6(10)3-7(4)11/h2-3,11H,10H2,1H3
InChIKey
SXMFZXQWMHJMOH-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
4
H-bond donors
2
Molar refractivity
48.87
TPSA
72.55

LogP / Solubility

WLOGP
1.41
MLOGP
1.24
XLogP3
1.9
Consensus LogP
1.52
Log S (ESOL)
-2.26
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.23
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.26
Class (SILICOS-IT)
Moderately 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)
-2.95

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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