CAS RN: 1136881-78-1
2-AMINO-2-(4-BROMO-2-FLUOROPHENYL)ACETIC ACID HYDROCHLORIDE
- Product code: SSC-013704
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 5g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 5g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
1136881-78-1 / 2-amino-2-(4-bromo-2-fluorophenyl)acetic acid;hydrochloride
2-Amino-2-(4-bromo-2-fluorophenyl)acetic Acid Hydrochloride | MFCD07371461 | 2-amino-2-(4-bromo-2-fluorophenyl)acetic acid;hydrochloride
Basic Information
CAS
1136881-78-1
Multi CAS
No
Molecular Formula
C8H8BrClFNO2
Molecular Weight
284.510000
Exact Mass
282.941100
SMILES
C1=CC(=C(C=C1Br)F)C(C(=O)O)N.Cl
InChI
InChI=1S/C8H7BrFNO2.ClH/c9-4-1-2-5(6(10)3-4)7(11)8(12)13;/h1-3,7H,11H2,(H,12,13);1H
InChIKey
DMJFFXNNAZTUMY-UHFFFAOYSA-N
Synonyms
2-Amino-2-(4-bromo-2-fluorophenyl)acetic Acid Hydrochloride
MFCD07371461
2-amino-2-(4-bromo-2-fluorophenyl)acetic acid;hydrochloride
2-Amino-2-(4-bromo-2-fluorophenyl)acetic acid, HCl
DTXSID20647092
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
55.91
TPSA
63.32
LogP / Solubility
WLOGP
2.09
MLOGP
1.85
XLogP3
2.09
Consensus LogP
2.01
Log S (ESOL)
-3.11
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.41
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.49
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)
-2.97
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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