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CAS 1203797-98-1 4-(3-Pyrrolidinyl)benzoic acid Methyl ester molecular structure lightbox
CAS RN: 1203797-98-1

4-(3-Pyrrolidinyl)benzoic acid Methyl ester

  • Product code: SSC-021342
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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 1203797-98-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1203797-98-1 / methyl 4-pyrrolidin-3-ylbenzoate

methyl 4-pyrrolidin-3-ylbenzoate | methyl 4-(pyrrolidin-3-yl)benzoate | 4-(3-Pyrrolidinyl)benzoic acid methyl ester

Standard CAS: 1203797-98-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1203797-98-1
Multi CAS
Yes
Molecular Formula
C12H15NO2
Molecular Weight
205.250000
Exact Mass
205.110279
SMILES
COC(=O)C1=CC=C(C=C1)C2CCNC2
InChI
InChI=1S/C12H15NO2/c1-15-12(14)10-4-2-9(3-5-10)11-6-7-13-8-11/h2-5,11,13H,6-8H2,1H3
InChIKey
JIBSJYGJWVQJIM-UHFFFAOYSA-N
Synonyms
methyl 4-pyrrolidin-3-ylbenzoate methyl 4-(pyrrolidin-3-yl)benzoate 4-(3-Pyrrolidinyl)benzoic acid methyl ester Methyl 4-(3-pyrrolidinyl)benzoate 4-(3-Pyrrolidinyl)-benzoic acid methyl ester

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
58.01
TPSA
38.33

LogP / Solubility

WLOGP
1.55
MLOGP
1.36
XLogP3
1.5
Consensus LogP
1.47
Log S (ESOL)
-2.25
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.36
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.52
Class (SILICOS-IT)
Moderately 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)
-2.87

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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