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CAS 64369-55-7 4-HYDROXY-7-DIETHIAMINO-COUMARINE molecular structure lightbox
CAS RN: 64369-55-7

4-HYDROXY-7-DIETHIAMINO-COUMARINE

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Batchno.20251123 50mg / 250mg / 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS64369-55-7
  • Purity/Analytical Methods: >99.0%
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64369-55-7 / 7-(diethylamino)-4-hydroxychromen-2-one

Standard CAS: 64369-55-7 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
64369-55-7
Multi CAS
No
Molecular Formula
C13H15NO3
Molecular Weight
233.260000
Exact Mass
233.105193
SMILES
CCN(CC)C1=CC2=C(C=C1)C(=CC(=O)O2)O
InChI
InChI=1S/C13H15NO3/c1-3-14(4-2)9-5-6-10-11(15)8-13(16)17-12(10)7-9/h5-8,15H,3-4H2,1-2H3
InChIKey
XTPBPGPAPLKZGO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
10
Fraction Csp3
0.31
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
67.71
TPSA
53.68

LogP / Solubility

WLOGP
2.34
MLOGP
2.07
XLogP3
2.1
Consensus LogP
2.17
Log S (ESOL)
-3
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.17
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.48
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)
-2.48

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
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] 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, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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