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CAS 113502-55-9 1-Descarboxy Ketorolac molecular structure lightbox
CAS RN: 113502-55-9

1-Descarboxy Ketorolac

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250523 20mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS113502-55-9
  • Purity/Analytical Methods: >99.0%
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113502-55-9 / 6,7-dihydro-5H-pyrrolizin-3-yl(phenyl)methanone

Phenyl(2,3-dihydro-1H-pyrrolizin-5-yl)methanone | Methanone, (2,3-dihydro-1H-pyrrolizin-5-yl)phenyl- | 5-Benzoyl-2,3-dihydro-1H-pyrrolizine

Standard CAS: 113502-55-9 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
113502-55-9
Multi CAS
No
Molecular Formula
C14H13NO
Molecular Weight
211.260000
Exact Mass
211.099714
SMILES
C1CC2=CC=C(N2C1)C(=O)C3=CC=CC=C3
InChI
InChI=1S/C14H13NO/c16-14(11-5-2-1-3-6-11)13-9-8-12-7-4-10-15(12)13/h1-3,5-6,8-9H,4,7,10H2
InChIKey
DHUITNLXEMJSMU-UHFFFAOYSA-N
Synonyms
Phenyl(2,3-dihydro-1H-pyrrolizin-5-yl)methanone Methanone, (2,3-dihydro-1H-pyrrolizin-5-yl)phenyl- 5-Benzoyl-2,3-dihydro-1H-pyrrolizine UNII-9C0MT6TTH9 9C0MT6TTH9

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
11
Fraction Csp3
0.21
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
62.63
TPSA
22

LogP / Solubility

WLOGP
2.67
MLOGP
2.35
XLogP3
2.7
Consensus LogP
2.57
Log S (ESOL)
-3.21
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.22
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.49
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.12

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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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