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CAS 214470-59-4 2-aMino-4-(3-chloropropoxy)-5-Methoxybenzoate molecular structure lightbox
CAS RN: 214470-59-4

2-aMino-4-(3-chloropropoxy)-5-Methoxybenzoate

  • Product code: SSC-102824
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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: 5g
  • 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 214470-59-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Hong Kong Inquiry

214470-59-4 / methyl 2-amino-4-(3-chloropropoxy)-5-methoxybenzoate

Standard CAS: 214470-59-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
214470-59-4
Multi CAS
No
Molecular Formula
C12H16ClNO4
Molecular Weight
273.710000
Exact Mass
273.076786
SMILES
COC1=C(C=C(C(=C1)C(=O)OC)N)OCCCCl
InChI
InChI=1S/C12H16ClNO4/c1-16-10-6-8(12(15)17-2)9(14)7-11(10)18-5-3-4-13/h6-7H,3-5,14H2,1-2H3
InChIKey
MWAMTEYWDWYKQO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
6
H-bond acceptors
5
H-bond donors
1
Molar refractivity
69.58
TPSA
70.78

LogP / Solubility

WLOGP
2.07
MLOGP
1.83
XLogP3
2.5
Consensus LogP
2.13
Log S (ESOL)
-2.69
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.3
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.88
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.92

Drug-likeness / Medicinal Chemistry

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

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