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CAS 21961-31-9 methyl 3-amino-5-chlorobenzoate molecular structure lightbox
CAS RN: 21961-31-9

methyl 3-amino-5-chlorobenzoate

  • Product code: SSC-105613
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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: 0.25g, 1g, 5g, 10g
  • Available purity: >97%
  • 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 21961-31-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g >97% 0 Out of Stock Shanghai Inquiry
1g >97% 0 Out of Stock Hong Kong Inquiry
5g >97% 0 Out of Stock Beijing Inquiry
10g >97% 0 Out of Stock Beijing Inquiry

21961-31-9 / methyl 3-amino-5-chlorobenzoate

Standard CAS: 21961-31-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
21961-31-9
Multi CAS
No
Molecular Formula
C8H8ClNO2
Molecular Weight
185.610000
Exact Mass
185.024356
SMILES
COC(=O)C1=CC(=CC(=C1)Cl)N
InChI
InChI=1S/C8H8ClNO2/c1-12-8(11)5-2-6(9)4-7(10)3-5/h2-4H,10H2,1H3
InChIKey
ORKTXZHKYFWCRB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
47.2
TPSA
52.32

LogP / Solubility

WLOGP
1.71
MLOGP
1.5
XLogP3
2.1
Consensus LogP
1.77
Log S (ESOL)
-2.37
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.32
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.4
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)
-2.64

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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