CAS RN: 605647-69-6
(1R,2R)-2-amino-1-(4-bromophenyl)propane-1,3-diol
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251014 | 1g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS605647-69-6
- Purity/Analytical Methods: >99.0%
605647-69-6 / 2-amino-1-(4-bromophenyl)propane-1,3-diol
Basic Information
CAS
605647-69-6
Multi CAS
Yes
Molecular Formula
BC9H12O2Rn
Molecular Weight
246.100000
Exact Mass
245.005140
InChI
InChI=1S/C9H12BrNO2/c10-7-3-1-6(2-4-7)9(13)8(11)5-12/h1-4,8-9,12-13H,5,11H2
InChIKey
IRJUXZUUTWEEJZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
3
Molar refractivity
54.16
TPSA
66.48
LogP / Solubility
WLOGP
0.8
MLOGP
0.71
XLogP3
0.2
Consensus LogP
0.57
Log S (ESOL)
-2.01
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.16
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.29
Class (SILICOS-IT)
Moderately 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)
-3.65
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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