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CAS 1216983-32-2 2-(4-METHOXYPHENYL)-1-PHENYLPYRROLIDINE-3-CARBOXYLIC ACID molecular structure lightbox
CAS RN: 1216983-32-2

2-(4-METHOXYPHENYL)-1-PHENYLPYRROLIDINE-3-CARBOXYLIC ACID

  • Product code: SSC-024334
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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: 0.1g, 0.25g, 1g, 5g
  • 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 1216983-32-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 0 Out of Stock Beijing Inquiry
0.25g ≥95% 0 Out of Stock Shenzhen Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry
5g ≥95% 0 Out of Stock Hong Kong Inquiry

1216983-32-2 / 2-(4-methoxyphenyl)-1-phenylpyrrolidine-3-carboxylic acid

Standard CAS: 1216983-32-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1216983-32-2
Multi CAS
No
Molecular Formula
C18H19NO3
Molecular Weight
297.300000
Exact Mass
297.136493
SMILES
COC1=CC=C(C=C1)C2C(CCN2C3=CC=CC=C3)C(=O)O
InChI
InChI=1S/C18H19NO3/c1-22-15-9-7-13(8-10-15)17-16(18(20)21)11-12-19(17)14-5-3-2-4-6-14/h2-10,16-17H,11-12H2,1H3,(H,20,21)
InChIKey
DAQAMJXYDDBCLO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
12
Fraction Csp3
0.28
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
85.27
TPSA
49.77

LogP / Solubility

WLOGP
3.35
MLOGP
2.96
XLogP3
3.2
Consensus LogP
3.17
Log S (ESOL)
-3.93
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.42
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.85
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.16

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3.5

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