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CAS 17136-54-8 BETA-CHLORO-D-ALANINE HYDROCHLORIDE molecular structure lightbox
CAS RN: 17136-54-8

BETA-CHLORO-D-ALANINE HYDROCHLORIDE

Product Availability

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3 package records2 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250808 1g In stock Shanghai, Shandong, Chongqing Inquiry
Batchno.20260420 25g Out of stock 15 business days Inquiry
Batchno.20250203 5g In stock Shanghai Inquiry
  • Product code: starshine_CAS17136-54-8
  • Purity/Analytical Methods: >99.0%
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17136-54-8 / methyl (2R)-2-amino-3-chloropropanoate;hydrochloride

Standard CAS: 17136-54-8 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
17136-54-8
Multi CAS
No
Molecular Formula
C4H9Cl2NO2
Molecular Weight
174.020000
Exact Mass
173.001034
SMILES
COC(=O)[C@H](CCl)N.Cl
InChI
InChI=1S/C4H8ClNO2.ClH/c1-8-4(7)3(6)2-5;/h3H,2,6H2,1H3;1H/t3-;/m0./s1
InChIKey
POPBCSXDEXRDSX-DFWYDOINSA-N

Computed Properties

Structural Parameters

Heavy atom count
9
Fraction Csp3
0.75
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
37.96
TPSA
52.32

LogP / Solubility

WLOGP
0.15
MLOGP
0.13
XLogP3
0.15
Consensus LogP
0.14
Log S (ESOL)
-0.88
Class (ESOL)
Very soluble
Log S (Ali)
-1.09
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.15
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.68

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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