CAS RN: 1391528-74-7
(S)-Methyl 2-amino-2-(4-bromophenyl)acetate 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 | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20260527 | 25mg / 100mg / 250mg / 1g | Confirm by inquiry | Shanghai | 5-7 business days | Inquiry |
- Product code: starshine_CAS1391528-74-7
- Purity/Analytical Methods: >99.0%
1391528-74-7 / methyl (2S)-2-amino-2-(4-bromophenyl)acetate;hydrochloride
Basic Information
CAS
1391528-74-7
Multi CAS
No
Molecular Formula
C9H11BrClNO2
Molecular Weight
280.540000
Exact Mass
278.966170
SMILES
COC(=O)[C@H](C1=CC=C(C=C1)Br)N.Cl
InChI
InChI=1S/C9H10BrNO2.ClH/c1-13-9(12)8(11)6-2-4-7(10)5-3-6;/h2-5,8H,11H2,1H3;1H/t8-;/m0./s1
InChIKey
CSBFDIDFULVKDP-QRPNPIFTSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
60.33
TPSA
52.32
LogP / Solubility
WLOGP
2.04
MLOGP
1.81
XLogP3
2.04
Consensus LogP
1.96
Log S (ESOL)
-3.05
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.34
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.42
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)
-2.98
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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