CAS RN: 113003-49-9
ALPHA-CHLORO-9-ANTHRALDOXIME
Product Availability
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4 package records0 with current stock1 grade group
- Product code: starshine_CAS113003-49-9
- Purity/Analytical Methods: >99.0%
113003-49-9 / (9E)-N-hydroxyanthracene-9-carboximidoyl chloride
alpha-Chloro-9-anthraldoxime | N-hydroxyanthracene-9-carbonimidoyl chloride | N-hydroxyanthracene-9-carboximidoyl chloride
Basic Information
CAS
113003-49-9
Multi CAS
Yes
Molecular Formula
C15H10ClNO
Molecular Weight
255.700000
Exact Mass
255.045092
SMILES
C1=CC=C2C(=C1)C=C3C=CC=CC3=C2/C(=N\O)/Cl
InChI
InChI=1S/C15H10ClNO/c16-15(17-18)14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14/h1-9,18H
InChIKey
HNCKUONLZVGZKH-UHFFFAOYSA-N
Synonyms
alpha-Chloro-9-anthraldoxime
N-hydroxyanthracene-9-carbonimidoyl chloride
N-hydroxyanthracene-9-carboximidoyl chloride
SCHEMBL3791670
DB-041145
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
14
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
75.63
TPSA
32.59
LogP / Solubility
WLOGP
4.37
MLOGP
3.85
XLogP3
5.1
Consensus LogP
4.44
Log S (ESOL)
-4.69
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.81
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.07
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.18
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
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