CAS RN: 1213637-86-5
(R)-3-aMino-3-(3-broMophenyl)propan-1-ol HCL
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20251216 | 100mg / 250mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS1213637-86-5
- Purity/Analytical Methods: >99.0%
1213637-86-5 / (3R)-3-amino-3-(3-bromophenyl)propan-1-ol;hydrochloride
(R)-3-AMINO-3-(3-BROMOPHENYL)PROPAN-1-OL HCL | MFCD09749837 | (3R)-3-amino-3-(3-bromophenyl)propan-1-ol;hydrochloride
Basic Information
CAS
1213637-86-5
Multi CAS
Yes
Molecular Formula
C9H13BrClNO
Molecular Weight
266.560000
Exact Mass
264.986900
SMILES
C1=CC(=CC(=C1)Br)[C@@H](CCO)N.Cl
InChI
InChI=1S/C9H12BrNO.ClH/c10-8-3-1-2-7(6-8)9(11)4-5-12;/h1-3,6,9,12H,4-5,11H2;1H/t9-;/m1./s1
InChIKey
VFRCPFDLHRPOIA-SBSPUUFOSA-N
Synonyms
(R)-3-AMINO-3-(3-BROMOPHENYL)PROPAN-1-OL HCL
MFCD09749837
(3R)-3-amino-3-(3-bromophenyl)propan-1-ol;hydrochloride
(r)-(3-bromophenyl)-beta-alaninol hcl
(R)-3-Amino-3-(3-bromophenyl)propan-1-olhydrochloride
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
60.02
TPSA
46.25
LogP / Solubility
WLOGP
2.25
MLOGP
1.99
XLogP3
2.25
Consensus LogP
2.16
Log S (ESOL)
-3.06
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.37
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.62
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.75
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2
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