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CAS 2489613-06-9 (S)-2-AMINO-3-(2-CHLORO-4-HYDROXYPHENYL)PROPANOIC ACID HYDROCHLORIDE molecular structure lightbox
CAS RN: 2489613-06-9

(S)-2-AMINO-3-(2-CHLORO-4-HYDROXYPHENYL)PROPANOIC ACID HYDROCHLORIDE

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250701 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS2489613-06-9
  • Purity/Analytical Methods: >99.0%
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2489613-06-9 / (2S)-2-amino-3-(2-chloro-4-hydroxyphenyl)propanoic acid;hydrochloride

Standard CAS: 2489613-06-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2489613-06-9
Multi CAS
No
Molecular Formula
C9H11Cl2NO3
Molecular Weight
252.090000
Exact Mass
251.011599
SMILES
C1=CC(=C(C=C1O)Cl)C[C@@H](C(=O)O)N.Cl
InChI
InChI=1S/C9H10ClNO3.ClH/c10-7-4-6(12)2-1-5(7)3-8(11)9(13)14;/h1-2,4,8,12H,3,11H2,(H,13,14);1H/t8-;/m0./s1
InChIKey
MXJMRLQMQWPYFZ-QRPNPIFTSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
3
Molar refractivity
59.68
TPSA
83.55

LogP / Solubility

WLOGP
1.42
MLOGP
1.26
XLogP3
1.42
Consensus LogP
1.37
Log S (ESOL)
-2.4
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.65
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.84
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.25

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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