CAS RN: 13989-98-5
NAPHTHOL AS PHOSPHATE
Product Availability
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS13989-98-5
- Purity/Analytical Methods: >99.0%
13989-98-5 / [3-(phenylcarbamoyl)naphthalen-2-yl] dihydrogen phosphate
Basic Information
CAS
13989-98-5
Multi CAS
No
Molecular Formula
C17H14NO5P
Molecular Weight
343.270000
Exact Mass
343.060960
SMILES
C1=CC=C(C=C1)NC(=O)C2=CC3=CC=CC=C3C=C2OP(=O)(O)O
InChI
InChI=1S/C17H14NO5P/c19-17(18-14-8-2-1-3-9-14)15-10-12-6-4-5-7-13(12)11-16(15)23-24(20,21)22/h1-11H,(H,18,19)(H2,20,21,22)
InChIKey
KVIYXIWBXOQZDN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
16
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
3
Molar refractivity
91.02
TPSA
95.86
LogP / Solubility
WLOGP
3.56
MLOGP
3.15
XLogP3
2.3
Consensus LogP
3
Log S (ESOL)
-4.44
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.95
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.33
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)
-2.28
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
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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