CAS RN: 4702-13-0
N-Phthaloylglycine
Product Availability
Choose a grade to view its available package options.
3 package records3 with current stock1 grade group
- Product code: ICTP0963
- Purity/Analytical Methods: >98.0%(T)(HPLC)
4702-13-0 / 2-(1,3-dioxoisoindol-2-yl)acetic acid
Basic Information
CAS
4702-13-0
Multi CAS
Yes
Molecular Formula
C10H7NO4
Molecular Weight
205.170000
Exact Mass
205.037508
InChI
InChI=1S/C10H7NO4/c12-8(13)5-11-9(14)6-3-1-2-4-7(6)10(11)15/h1-4H,5H2,(H,12,13)
InChIKey
WQINSVOOIJDOLJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.1
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
49.44
TPSA
74.68
LogP / Solubility
WLOGP
0.37
MLOGP
0.32
XLogP3
0.9
Consensus LogP
0.53
Log S (ESOL)
-1.51
Class (ESOL)
Soluble
Log S (Ali)
-1.51
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.54
Class (SILICOS-IT)
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)
-3.71
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
Customers Also Viewed
-
-
(2R,5S)-2-Trichloromethyl-3-oxa-1-azabicyclo[3.3.0]octan-4-one
- CAS RN: 97538-67-5
- Product Code: SSC-212319
-
-
-
N-2-Nitrophenylsulfenyl-L-alanine Dicyclohexylammonium Salt
- CAS RN: 7675-46-9
- Product Code: SSC-186171
-
![CAS 97538-67-5 (2R,5S)-2-Trichloromethyl-3-oxa-1-azabicyclo[3.3.0]octan-4-one molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/t2902-jpgcontextbwfzdgvyfhjvb3r8mzg1otb8aw1hz2uvanblz3xonzqvadzjlzg5mzi2ndk2njq1ndivvdi5mdiuanbnfdu5mzi3nthizdc0mgq5zmy1nzzkztfhzjnjn2nlnwuzmwrhngjimgvmnwjin2zmywe0nwvlzjuwzdbmnmqxmzg.jpeg)
