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CAS 1099687-03-2 4-Bromo-2-morpholinobenzoic Acid molecular structure lightbox
CAS RN: 1099687-03-2

4-Bromo-2-morpholinobenzoic Acid

  • Product code: SSC-011227
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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: 5g, 1g, 25g, 10g, 0.1g, 0.25g
  • Available purity: >97%
  • Inventory rows with stock: 8
  • Bulk packaging: confirmed by inquiry
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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 1099687-03-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g -- 4 In Stock Beijing Inquiry
5g >97% 4 In Stock Shenzhen Inquiry
1g -- 2 In Stock Beijing Inquiry
1g >97% 2 In Stock Shanghai Inquiry
25g -- 2 In Stock Shenzhen Inquiry
25g >97% 2 In Stock Shenzhen Inquiry
10g -- 1 In Stock Shanghai Inquiry
10g >97% 1 In Stock Beijing Inquiry
0.1g -- 0 Out of Stock Shanghai Inquiry
0.1g >97% 0 Out of Stock Shenzhen Inquiry
0.25g -- 0 Out of Stock Hong Kong Inquiry
0.25g >97% 0 Out of Stock Beijing Inquiry

1099687-03-2 / 4-bromo-2-morpholin-4-ylbenzoic acid

4-bromo-2-morpholinobenzoic acid | 4-bromo-2-morpholin-4-ylbenzoic acid | MFCD11651818

Standard CAS: 1099687-03-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1099687-03-2
Multi CAS
Yes
Molecular Formula
C11H12BrNO3
Molecular Weight
286.120000
Exact Mass
285.000060
SMILES
C1COCCN1C2=C(C=CC(=C2)Br)C(=O)O
InChI
InChI=1S/C11H12BrNO3/c12-8-1-2-9(11(14)15)10(7-8)13-3-5-16-6-4-13/h1-2,7H,3-6H2,(H,14,15)
InChIKey
FYELNCRQYNFNFO-UHFFFAOYSA-N
Synonyms
4-bromo-2-morpholinobenzoic acid 4-bromo-2-morpholin-4-ylbenzoic acid MFCD11651818 4-BROMO-2-(MORPHOLIN-4-YL)BENZOIC ACID 4-Bromo-2-(4-Morpholinyl)Benzoic Acid

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
64.13
TPSA
49.77

LogP / Solubility

WLOGP
1.98
MLOGP
1.76
XLogP3
1.9
Consensus LogP
1.88
Log S (ESOL)
-3.01
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.34
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.41
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)
-3.06

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5

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