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CAS 863886-05-9 3,4-Diamino-5-chloro-benzoic acid methyl ester molecular structure lightbox
CAS RN: 863886-05-9

3,4-Diamino-5-chloro-benzoic acid methyl ester

  • Product code: SSC-195388
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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 863886-05-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shenzhen Inquiry

863886-05-9 / methyl 3,4-diamino-5-chlorobenzoate

Standard CAS: 863886-05-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
863886-05-9
Multi CAS
No
Molecular Formula
C8H9CLN2O2
Molecular Weight
200.620000
Exact Mass
200.035255
InChI
InChI=1S/C8H9ClN2O2/c1-13-8(12)4-2-5(9)7(11)6(10)3-4/h2-3H,10-11H2,1H3
InChIKey
SSLPIFFJNSMGLT-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
51.62
TPSA
78.34

LogP / Solubility

WLOGP
1.29
MLOGP
1.14
XLogP3
1
Consensus LogP
1.14
Log S (ESOL)
-2.17
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.14
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.16
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)
-3.03

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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