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CAS 13118-11-1 1-methylpyrrolidin-3-yl cyclopentylphenylglycolate molecular structure lightbox
CAS RN: 13118-11-1

1-methylpyrrolidin-3-yl cyclopentylphenylglycolate

  • Product code: SSC-037897
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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: 0.25g
  • 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 13118-11-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Shenzhen Inquiry

13118-11-1 / (1-methylpyrrolidin-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate

Standard CAS: 13118-11-1 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
13118-11-1
Multi CAS
No
Molecular Formula
C18H25NO3
Molecular Weight
303.400000
Exact Mass
303.183444
SMILES
CN1CCC(C1)OC(=O)C(C2CCCC2)(C3=CC=CC=C3)O
InChI
InChI=1S/C18H25NO3/c1-19-12-11-16(13-19)22-17(20)18(21,15-9-5-6-10-15)14-7-3-2-4-8-14/h2-4,7-8,15-16,21H,5-6,9-13H2,1H3
InChIKey
OVGMKPGXRHJNKJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.61
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
84.29
TPSA
49.77

LogP / Solubility

WLOGP
2.31
MLOGP
2.05
XLogP3
3
Consensus LogP
2.45
Log S (ESOL)
-3.12
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.72
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.03
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.93

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501

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