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: 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.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Shenzhen | Inquiry |
90642-45-8 / 1-(3-bromophenyl)propan-1-amine
Basic Information
CAS
90642-45-8
Multi CAS
No
Molecular Formula
BC9H12Rn
Molecular Weight
214.100000
Exact Mass
213.015310
InChI
InChI=1S/C9H12BrN/c1-2-9(11)7-4-3-5-8(10)6-7/h3-6,9H,2,11H2,1H3
InChIKey
MDAOMTRNTRIGOV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
51.36
TPSA
26.02
LogP / Solubility
WLOGP
2.86
MLOGP
2.52
XLogP3
2.4
Consensus LogP
2.59
Log S (ESOL)
-3.24
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.38
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.66
Class (SILICOS-IT)
Poorly 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)
-2
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
