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CAS 1392210-72-8 (TRANS)-4-(3,4-DIMETHOXY-PHENYL)-PYRROLIDINE-3-CARBOXYLIC ACID-HCL molecular structure lightbox
CAS RN: 1392210-72-8

(TRANS)-4-(3,4-DIMETHOXY-PHENYL)-PYRROLIDINE-3-CARBOXYLIC ACID-HCL

  • Product code: SSC-049627
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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 1392210-72-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1392210-72-8 / (3R,4S)-4-(3,4-dimethoxyphenyl)pyrrolidine-3-carboxylic acid;hydrochloride

Standard CAS: 1392210-72-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1392210-72-8
Multi CAS
No
Molecular Formula
C13H18ClNO4
Molecular Weight
287.740000
Exact Mass
287.092436
SMILES
COC1=C(C=C(C=C1)[C@H]2CNC[C@@H]2C(=O)O)OC.Cl
InChI
InChI=1S/C13H17NO4.ClH/c1-17-11-4-3-8(5-12(11)18-2)9-6-14-7-10(9)13(15)16;/h3-5,9-10,14H,6-7H2,1-2H3,(H,15,16);1H/t9-,10+;/m1./s1
InChIKey
NNHCYHNOCXLNDZ-UXQCFNEQSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
2
Molar refractivity
73.53
TPSA
67.79

LogP / Solubility

WLOGP
1.51
MLOGP
1.34
XLogP3
1.51
Consensus LogP
1.45
Log S (ESOL)
-2.55
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.01
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.27
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)
-3.4

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5

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