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CAS 104253-47-6 5-AMino-2-chloro-4-Methoxy-benzoic acid Methyl ester molecular structure lightbox
CAS RN: 104253-47-6

5-AMino-2-chloro-4-Methoxy-benzoic acid Methyl ester

  • Product code: SSC-006008
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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: 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 104253-47-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

104253-47-6 / methyl 5-amino-2-chloro-4-methoxybenzoate

methyl 5-amino-2-chloro-4-methoxybenzoate | 5-Amino-2-chloro-4-methoxy-benzoic acid methyl ester | MFCD24642265

Standard CAS: 104253-47-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
104253-47-6
Multi CAS
No
Molecular Formula
C9H10ClNO3
Molecular Weight
215.630000
Exact Mass
215.034921
SMILES
COC1=C(C=C(C(=C1)Cl)C(=O)OC)N
InChI
InChI=1S/C9H10ClNO3/c1-13-8-4-6(10)5(3-7(8)11)9(12)14-2/h3-4H,11H2,1-2H3
InChIKey
BJHAUZLITYUGGF-UHFFFAOYSA-N
Synonyms
methyl 5-amino-2-chloro-4-methoxybenzoate 5-Amino-2-chloro-4-methoxy-benzoic acid methyl ester MFCD24642265 Benzoic acid, 5-amino-2-chloro-4-methoxy-, methyl ester SCHEMBL1787264

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
53.76
TPSA
61.55

LogP / Solubility

WLOGP
1.72
MLOGP
1.51
XLogP3
1.7
Consensus LogP
1.64
Log S (ESOL)
-2.44
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.57
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.73
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)
-2.82

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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