CAS RN: 1820581-64-3
(2S)-2-Amino-3-(1,3-benzothiazol-2-yl)propanoic acid hydrochloride
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260507 | 100mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1820581-64-3
- Purity/Analytical Methods: >99.0%
1820581-64-3 / (2S)-2-amino-3-(1,3-benzothiazol-2-yl)propanoic acid;hydrochloride
Basic Information
CAS
1820581-64-3
Multi CAS
No
Molecular Formula
C10H11ClN2O2S
Molecular Weight
258.730000
Exact Mass
258.022977
SMILES
C1=CC=C2C(=C1)N=C(S2)C[C@@H](C(=O)O)N.Cl
InChI
InChI=1S/C10H10N2O2S.ClH/c11-6(10(13)14)5-9-12-7-3-1-2-4-8(7)15-9;/h1-4,6H,5,11H2,(H,13,14);1H/t6-;/m0./s1
InChIKey
BWLYFKNQAGZYKX-RGMNGODLSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
9
Fraction Csp3
0.2
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
2
Molar refractivity
66.18
TPSA
76.21
LogP / Solubility
WLOGP
1.67
MLOGP
1.48
XLogP3
1.67
Consensus LogP
1.61
Log S (ESOL)
-2.72
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.89
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.09
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.11
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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