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CAS 313490-25-4 TERT-BUTOXYCARBONYLAMINO-(2-CHLORO-PHENYL)-ACETIC ACID molecular structure lightbox
CAS RN: 313490-25-4

TERT-BUTOXYCARBONYLAMINO-(2-CHLORO-PHENYL)-ACETIC ACID

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260411 250mg / 1g / 5g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS313490-25-4
  • Purity/Analytical Methods: >99.0%
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313490-25-4 / 2-(2-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid

Standard CAS: 313490-25-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
313490-25-4
Multi CAS
No
Molecular Formula
C13H16CLNO4
Molecular Weight
285.720000
Exact Mass
285.076786
InChI
InChI=1S/C13H16ClNO4/c1-13(2,3)19-12(18)15-10(11(16)17)8-6-4-5-7-9(8)14/h4-7,10H,1-3H3,(H,15,18)(H,16,17)
InChIKey
XPFJZGJBRMTXCE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
71.2
TPSA
75.63

LogP / Solubility

WLOGP
2.99
MLOGP
2.64
XLogP3
2.8
Consensus LogP
2.81
Log S (ESOL)
-3.53
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.06
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.36
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.34

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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