CAS RN: 113721-87-2
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS113721-87-2
- Purity/Analytical Methods: >99.0%
113721-87-2 / (2,5-dioxopyrrolidin-1-yl) 2-(7-amino-4-methyl-2-oxochromen-3-yl)acetate
7-Amino-4-methyl-3-coumarinacetic acid N-succinimidyl ester | DTXSID20393229 | RefChem:310275
Basic Information
CAS
113721-87-2
Multi CAS
Yes
Molecular Formula
C16H14N2O6
Molecular Weight
330.290000
Exact Mass
330.085186
SMILES
CC1=C(C(=O)OC2=C1C=CC(=C2)N)CC(=O)ON3C(=O)CCC3=O
InChI
InChI=1S/C16H14N2O6/c1-8-10-3-2-9(17)6-12(10)23-16(22)11(8)7-15(21)24-18-13(19)4-5-14(18)20/h2-3,6H,4-5,7,17H2,1H3
InChIKey
ILKQVTIMOGNSAS-UHFFFAOYSA-N
Synonyms
7-Amino-4-methyl-3-coumarinacetic acid N-succinimidyl ester
DTXSID20393229
RefChem:310275
DTXCID70344089
635-008-9
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
10
Fraction Csp3
0.25
Rotatable bonds
3
H-bond acceptors
7
H-bond donors
1
Molar refractivity
82.52
TPSA
119.91
LogP / Solubility
WLOGP
0.83
MLOGP
0.75
XLogP3
0.1
Consensus LogP
0.56
Log S (ESOL)
-2.52
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.87
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.86
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.14
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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