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CAS 101080-36-8 Benzoic acid, 2-aMino-3-broMo-5-chloro-, Methyl ester molecular structure lightbox
CAS RN: 101080-36-8

Benzoic acid, 2-aMino-3-broMo-5-chloro-, Methyl ester

  • Product code: SSC-001931
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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: ≥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 101080-36-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥97% 0 Out of Stock Hong Kong Inquiry

101080-36-8 / methyl 2-amino-3-bromo-5-chlorobenzoate

METHYL 2-AMINO-3-BROMO-5-CHLOROBENZOATE | Benzoic acid, 2-aMino-3-broMo-5-chloro-, Methyl ester | SCHEMBL19776258

Standard CAS: 101080-36-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
101080-36-8
Multi CAS
No
Molecular Formula
C8H7BrClNO2
Molecular Weight
264.500000
Exact Mass
262.934870
SMILES
COC(=O)C1=C(C(=CC(=C1)Cl)Br)N
InChI
InChI=1S/C8H7BrClNO2/c1-13-8(12)5-2-4(10)3-6(9)7(5)11/h2-3H,11H2,1H3
InChIKey
QKQDVOQJMQIBNN-UHFFFAOYSA-N
Synonyms
METHYL 2-AMINO-3-BROMO-5-CHLOROBENZOATE Benzoic acid, 2-aMino-3-broMo-5-chloro-, Methyl ester SCHEMBL19776258 SCHEMBL29940209 DTXSID401215034

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
54.9
TPSA
52.32

LogP / Solubility

WLOGP
2.47
MLOGP
2.18
XLogP3
3
Consensus LogP
2.55
Log S (ESOL)
-3.31
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.51
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.55
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)
-2.58

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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