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CAS 1115-24-8 N-Chloroacetyl-DL-isoleucine molecular structure lightbox
CAS RN: 1115-24-8

N-Chloroacetyl-DL-isoleucine

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250521 100mg / 200mg / 1g / 5g Confirm by inquiry Shanghai Inquiry
  • Product code: ICTC0100
  • Purity/Analytical Methods: >98.0%(T)
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1115-24-8 / 2-[(2-chloroacetyl)amino]-3-methylpentanoic acid

N-Chloroacetyl-dl-isoleucine | Chloroacetyl-dl-isoleucine | 2-[(2-chloroacetyl)amino]-3-methylpentanoic acid

Standard CAS: 1115-24-8 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1115-24-8
Multi CAS
Yes
Molecular Formula
C8H14ClNO3
Molecular Weight
207.650000
Exact Mass
207.066221
SMILES
CCC(C)C(C(=O)O)NC(=O)CCl
InChI
InChI=1S/C8H14ClNO3/c1-3-5(2)7(8(12)13)10-6(11)4-9/h5,7H,3-4H2,1-2H3,(H,10,11)(H,12,13)
InChIKey
HEZNGQNQHGVQLO-UHFFFAOYSA-N
Synonyms
N-Chloroacetyl-dl-isoleucine Chloroacetyl-dl-isoleucine 2-[(2-chloroacetyl)amino]-3-methylpentanoic acid Chloroac-Ile-OH MFCD00018911

Computed Properties

Structural Parameters

Heavy atom count
13
Fraction Csp3
0.75
Rotatable bonds
5
H-bond acceptors
2
H-bond donors
2
Molar refractivity
49.74
TPSA
66.4

LogP / Solubility

WLOGP
0.84
MLOGP
0.74
XLogP3
0.8
Consensus LogP
0.79
Log S (ESOL)
-1.33
Class (ESOL)
Soluble
Log S (Ali)
-1.87
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.31
Class (SILICOS-IT)
Moderately 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)
-3.39

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
2.5

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]
Precautionary Statement Codes
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364

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