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CAS 115378-21-7 methyl 2-amino-5-bromo-3-methoxybenzoate molecular structure lightbox
CAS RN: 115378-21-7

methyl 2-amino-5-bromo-3-methoxybenzoate

  • Product code: SSC-015132
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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 115378-21-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

115378-21-7 / methyl 2-amino-5-bromo-3-methoxybenzoate

methyl 2-amino-5-bromo-3-methoxybenzoate | Benzoic acid, 2-amino-5-bromo-3-methoxy-, methyl ester | MFCD20040042

Standard CAS: 115378-21-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
115378-21-7
Multi CAS
No
Molecular Formula
C9H10BrNO3
Molecular Weight
260.080000
Exact Mass
258.984410
SMILES
COC1=CC(=CC(=C1N)C(=O)OC)Br
InChI
InChI=1S/C9H10BrNO3/c1-13-7-4-5(10)3-6(8(7)11)9(12)14-2/h3-4H,11H2,1-2H3
InChIKey
RVTIPPUCNSLRLU-UHFFFAOYSA-N
Synonyms
methyl 2-amino-5-bromo-3-methoxybenzoate Benzoic acid, 2-amino-5-bromo-3-methoxy-, methyl ester MFCD20040042 SCHEMBL1004632 DTXSID90551935

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
56.45
TPSA
61.55

LogP / Solubility

WLOGP
1.83
MLOGP
1.61
XLogP3
2.3
Consensus LogP
1.91
Log S (ESOL)
-2.79
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.01
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.11
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)
-3.01

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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