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CAS 176446-62-1 5-(4-Methoxyphenyl)dipyrroMethane molecular structure lightbox
CAS RN: 176446-62-1

5-(4-Methoxyphenyl)dipyrroMethane

  • Product code: SSC-077278
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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 176446-62-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

176446-62-1 / 2-[(4-methoxyphenyl)-(1H-pyrrol-2-yl)methyl]-1H-pyrrole

Standard CAS: 176446-62-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
176446-62-1
Multi CAS
No
Molecular Formula
C16H16N2O
Molecular Weight
252.310000
Exact Mass
252.126263
SMILES
COC1=CC=C(C=C1)C(C2=CC=CN2)C3=CC=CN3
InChI
InChI=1S/C16H16N2O/c1-19-13-8-6-12(7-9-13)16(14-4-2-10-17-14)15-5-3-11-18-15/h2-11,16-18H,1H3
InChIKey
RWLGLRBFZUOAGT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
16
Fraction Csp3
0.12
Rotatable bonds
4
H-bond acceptors
1
H-bond donors
2
Molar refractivity
75.52
TPSA
40.81

LogP / Solubility

WLOGP
3.53
MLOGP
3.11
XLogP3
2.9
Consensus LogP
3.18
Log S (ESOL)
-3.99
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.18
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.71
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)
-1.75

Drug-likeness / Medicinal Chemistry

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

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