CAS RN: 148173-18-6
1-Bromo-3-benzyloxy-2-propanol
Product Availability
Choose a grade to view its available package options.
3 package records3 with current stock1 grade group
- Product code: ICTB3594
- Purity/Analytical Methods: >90.0%(GC)
148173-18-6 / 1-bromo-3-phenylmethoxypropan-2-ol
Basic Information
CAS
148173-18-6
Multi CAS
No
Molecular Formula
C10H13BrO2
Molecular Weight
245.110000
Exact Mass
244.009890
SMILES
C1=CC=C(C=C1)COCC(CBr)O
InChI
InChI=1S/C10H13BrO2/c11-6-10(12)8-13-7-9-4-2-1-3-5-9/h1-5,10,12H,6-8H2
InChIKey
VWASIEISPISOIQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
5
H-bond acceptors
2
H-bond donors
1
Molar refractivity
55.9
TPSA
29.46
LogP / Solubility
WLOGP
1.96
MLOGP
1.73
XLogP3
1.7
Consensus LogP
1.8
Log S (ESOL)
-2.61
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.98
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.48
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)
-2.82
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
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364
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