CAS RN: 219500-45-5
(S)-2-Bromo-3-phenylpropan-1-ol
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.20250708 | 100mg / 250mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS219500-45-5
- Purity/Analytical Methods: >99.0%
219500-45-5 / (2S)-2-bromo-3-phenylpropan-1-ol
Basic Information
CAS
219500-45-5
Multi CAS
No
Molecular Formula
C9H11BrO
Molecular Weight
215.090000
Exact Mass
213.999330
SMILES
C1=CC=C(C=C1)C[C@@H](CO)Br
InChI
InChI=1S/C9H11BrO/c10-9(7-11)6-8-4-2-1-3-5-8/h1-5,9,11H,6-7H2/t9-/m0/s1
InChIKey
HDBKHJLRENAESY-VIFPVBQESA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
3
H-bond acceptors
1
H-bond donors
1
Molar refractivity
49.95
TPSA
20.23
LogP / Solubility
WLOGP
1.98
MLOGP
1.75
XLogP3
2.3
Consensus LogP
2.01
Log S (ESOL)
-2.63
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.76
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.07
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)
-2.62
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
2
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