CAS RN: 2453296-88-1
(S)-2-Amino-2-(3-nitrophenyl)ethan-1-ol hydrochloride
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.20250815 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS2453296-88-1
- Purity/Analytical Methods: >99.0%
2453296-88-1 / 2-amino-2-(3-nitrophenyl)ethanol;hydrochloride
Basic Information
CAS
2453296-88-1
Multi CAS
No
Molecular Formula
C8H11ClN2O3
Molecular Weight
218.640000
Exact Mass
218.045820
SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])C(CO)N.Cl
InChI
InChI=1S/C8H10N2O3.ClH/c9-8(5-11)6-2-1-3-7(4-6)10(12)13;/h1-4,8,11H,5,9H2;1H/t8-;/m1./s1
InChIKey
FMKDBVMPPKFPSH-DDWIOCJRSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
2
Molar refractivity
54.36
TPSA
89.39
LogP / Solubility
WLOGP
1.01
MLOGP
0.89
XLogP3
1.01
Consensus LogP
0.97
Log S (ESOL)
-1.95
Class (ESOL)
Soluble
Log S (Ali)
-2.08
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.28
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.34
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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