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CAS 694465-29-7 1-(4-BROMOPHENYL)-2,5-DIMETHYL-1H-PYRROLE-3-CARBOXYLIC ACID molecular structure lightbox
CAS RN: 694465-29-7

1-(4-BROMOPHENYL)-2,5-DIMETHYL-1H-PYRROLE-3-CARBOXYLIC ACID

  • Product code: SSC-179138
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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 694465-29-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

694465-29-7 / 1-(4-bromophenyl)-2,5-dimethylpyrrole-3-carboxylic acid

Standard CAS: 694465-29-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
694465-29-7
Multi CAS
No
Molecular Formula
BC13H12O2Rn
Molecular Weight
294.140000
Exact Mass
293.005140
InChI
InChI=1S/C13H12BrNO2/c1-8-7-12(13(16)17)9(2)15(8)11-5-3-10(14)4-6-11/h3-7H,1-2H3,(H,16,17)
InChIKey
OYGDDDSULIWSGE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
11
Fraction Csp3
0.15
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
69.9
TPSA
42.23

LogP / Solubility

WLOGP
3.55
MLOGP
3.14
XLogP3
3.3
Consensus LogP
3.33
Log S (ESOL)
-4.25
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.54
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.76
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.99

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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