Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 100g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 100g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
88-96-0 / benzene-1,2-dicarboxamide
Basic Information
CAS
88-96-0
Multi CAS
Yes
Molecular Formula
C8H8N2O2
Molecular Weight
164.160000
Exact Mass
164.058578
InChI
InChI=1S/C8H8N2O2/c9-7(11)5-3-1-2-4-6(5)8(10)12/h1-4H,(H2,9,11)(H2,10,12)
InChIKey
NAYYNDKKHOIIOD-UHFFFAOYSA-N
Physical Properties
Melting Point
442 °F (decomposes) (NTP, 1992)
228 °C, DECOMPOSES AT MELTING POINT
MP: 221-223 °C /COMMERCIAL GRADES/
Boiling Point
Decomposes (NTP, 1992)
Physical Description
Phthalamide appears as colorless crystals or off-white powder. (NTP, 1992)
Colorless solid; [Hawley]
Appearance
MINUTE CRYSTALS
Colorless crystals
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
43.48
TPSA
86.18
LogP / Solubility
WLOGP
-0.12
MLOGP
-0.11
XLogP3
-1.7
Consensus LogP
-0.64
Log S (ESOL)
-1.02
Class (ESOL)
Soluble
Log S (Ali)
-0.82
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.87
Class (SILICOS-IT)
Very soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.8
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
