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CAS 1203683-93-5 METHYL 4-(PYRROLIDIN-3-YL)BENZOATE HYDROCHLORIDE molecular structure lightbox
CAS RN: 1203683-93-5

METHYL 4-(PYRROLIDIN-3-YL)BENZOATE HYDROCHLORIDE

  • Product code: SSC-021293
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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 1203683-93-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1203683-93-5 / methyl 4-pyrrolidin-3-ylbenzoate;hydrochloride

methyl 4-(pyrrolidin-3-yl)benzoate hydrochloride | MFCD08751373 | Methyl 4-(3-Pyrrolidinyl)benzoate Hydrochloride

Standard CAS: 1203683-93-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1203683-93-5
Multi CAS
No
Molecular Formula
C12H16ClNO2
Molecular Weight
241.710000
Exact Mass
241.086956
SMILES
COC(=O)C1=CC=C(C=C1)C2CCNC2.Cl
InChI
InChI=1S/C12H15NO2.ClH/c1-15-12(14)10-4-2-9(3-5-10)11-6-7-13-8-11;/h2-5,11,13H,6-8H2,1H3;1H
InChIKey
DLPDERQRONOKLB-UHFFFAOYSA-N
Synonyms
methyl 4-(pyrrolidin-3-yl)benzoate hydrochloride MFCD08751373 Methyl 4-(3-Pyrrolidinyl)benzoate Hydrochloride SCHEMBL9409494 GS0757

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
65.26
TPSA
38.33

LogP / Solubility

WLOGP
1.97
MLOGP
1.74
XLogP3
1.97
Consensus LogP
1.89
Log S (ESOL)
-2.73
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.97
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.11
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)
-2.79

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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