CAS RN: 113707-87-2
Coumarin hydrazine
Product Availability
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS113707-87-2
- Purity/Analytical Methods: >99.0%
113707-87-2 / 7-hydrazinyl-4-methylchromen-2-one
Coumarin hydrazine | 7-HYDRAZINYL-4-METHYL-2H-CHROMEN-2-ONE | 7-HYDRAZINYL-4-METHYLCHROMEN-2-ONE
Basic Information
CAS
113707-87-2
Multi CAS
Yes
Molecular Formula
C10H10N2O2
Molecular Weight
190.200000
Exact Mass
190.074228
SMILES
CC1=CC(=O)OC2=C1C=CC(=C2)NN
InChI
InChI=1S/C10H10N2O2/c1-6-4-10(13)14-9-5-7(12-11)2-3-8(6)9/h2-5,12H,11H2,1H3
InChIKey
ZGALTRTXIDNBJL-UHFFFAOYSA-N
Synonyms
Coumarin hydrazine
7-HYDRAZINYL-4-METHYL-2H-CHROMEN-2-ONE
7-HYDRAZINYL-4-METHYLCHROMEN-2-ONE
orb1942091
SCHEMBL16266302
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
10
Fraction Csp3
0.1
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
2
Molar refractivity
55.03
TPSA
68.26
LogP / Solubility
WLOGP
1.39
MLOGP
1.22
XLogP3
1.5
Consensus LogP
1.37
Log S (ESOL)
-2.36
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.12
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.17
Class (SILICOS-IT)
Moderately 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)
-2.9
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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