[email protected]
CAS 111049-68-4 METHYL 4-AMINO-5-BROMO-2-METHOXYBENZENECARBOXYLATE molecular structure lightbox
CAS RN: 111049-68-4

METHYL 4-AMINO-5-BROMO-2-METHOXYBENZENECARBOXYLATE

  • Product code: SSC-011935
GET A QUOTE
Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.1g, 0.25g, 1g, 5g, 10g
  • Available purity: >97%
  • Inventory rows with stock: 5
  • Bulk packaging: confirmed by inquiry
Request Bulk Quote

Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 111049-68-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >97% 1 In Stock Hong Kong Inquiry
0.25g >97% 1 In Stock Hong Kong Inquiry
1g >97% 1 In Stock Beijing Inquiry
5g >97% 1 In Stock Hong Kong Inquiry
10g >97% 1 In Stock Beijing Inquiry

111049-68-4 / methyl 4-amino-5-bromo-2-methoxybenzoate

methyl 4-amino-5-bromo-2-methoxybenzoate | DTXSID10377634 | RefChem:355566

Standard CAS: 111049-68-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
111049-68-4
Multi CAS
No
Molecular Formula
C9H10BrNO3
Molecular Weight
260.080000
Exact Mass
258.984410
SMILES
COC1=CC(=C(C=C1C(=O)OC)Br)N
InChI
InChI=1S/C9H10BrNO3/c1-13-8-4-7(11)6(10)3-5(8)9(12)14-2/h3-4H,11H2,1-2H3
InChIKey
CUMRIXJSGJTGSE-UHFFFAOYSA-N
Synonyms
methyl 4-amino-5-bromo-2-methoxybenzoate DTXSID10377634 RefChem:355566 DTXCID70328662 methyl 4-amino-5-bromo-2-methoxybenzenecarboxylate

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
2.6
Consensus LogP
2.01
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

Customers Also Viewed

Get In Touch

Contact Us