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CAS 1213082-45-1 2-((2R)PYRROLIDIN-2-YL)-1,4-DIMETHOXYBENZENE molecular structure lightbox
CAS RN: 1213082-45-1

2-((2R)PYRROLIDIN-2-YL)-1,4-DIMETHOXYBENZENE

  • Product code: SSC-023215
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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 1213082-45-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1213082-45-1 / (2R)-2-(2,5-dimethoxyphenyl)pyrrolidine

2-(2,5-dimethoxyphenyl)pyrrolidine | DTXSID30392965 | RefChem:250196

Standard CAS: 1213082-45-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1213082-45-1
Multi CAS
Yes
Molecular Formula
C12H17NO2
Molecular Weight
207.270000
Exact Mass
207.125929
SMILES
COC1=CC(=C(C=C1)OC)[C@H]2CCCN2
InChI
InChI=1S/C12H17NO2/c1-14-9-5-6-12(15-2)10(8-9)11-4-3-7-13-11/h5-6,8,11,13H,3-4,7H2,1-2H3/t11-/m1/s1
InChIKey
FTALIAQQGBEXRF-LLVKDONJSA-N
Synonyms
2-(2,5-dimethoxyphenyl)pyrrolidine DTXSID30392965 RefChem:250196 DTXCID80343826 886-807-6

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
59.52
TPSA
30.49

LogP / Solubility

WLOGP
2.13
MLOGP
1.87
XLogP3
1.8
Consensus LogP
1.93
Log S (ESOL)
-2.56
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.8
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.13
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.47

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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