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: 0.1g, 0.25g, 1g
- 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.
103119-78-4 / 5-bromophthalazine
5-Bromophthalazine | DTXSID20545827 | RefChem:302064
Basic Information
CAS
103119-78-4
Multi CAS
No
Molecular Formula
C8H5BrN2
Molecular Weight
209.040000
Exact Mass
207.963610
SMILES
C1=CC2=CN=NC=C2C(=C1)Br
InChI
InChI=1S/C8H5BrN2/c9-8-3-1-2-6-4-10-11-5-7(6)8/h1-5H
InChIKey
PFWLAJKBPRUGNT-UHFFFAOYSA-N
Synonyms
5-Bromophthalazine
DTXSID20545827
RefChem:302064
DTXCID50496611
MFCD11226907
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
10
H-bond acceptors
2
Molar refractivity
47.24
TPSA
25.78
LogP / Solubility
WLOGP
2.39
MLOGP
2.11
XLogP3
1.8
Consensus LogP
2.1
Log S (ESOL)
-3.32
Class (ESOL)
Poorly soluble
Log S (Ali)
-3
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.3
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
