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CAS 146453-32-9 (R)-4-(BOC-AMINO)-6-METHYLHEPTANOIC ACID molecular structure lightbox
CAS RN: 146453-32-9

(R)-4-(BOC-AMINO)-6-METHYLHEPTANOIC ACID

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260526 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS146453-32-9
  • Purity/Analytical Methods: >99.0%
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146453-32-9 / (4R)-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid

Standard CAS: 146453-32-9 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
146453-32-9
Multi CAS
No
Molecular Formula
C13H25NO4
Molecular Weight
259.340000
Exact Mass
259.178358
SMILES
CC(C)C[C@@H](CCC(=O)O)NC(=O)OC(C)(C)C
InChI
InChI=1S/C13H25NO4/c1-9(2)8-10(6-7-11(15)16)14-12(17)18-13(3,4)5/h9-10H,6-8H2,1-5H3,(H,14,17)(H,15,16)/t10-/m1/s1
InChIKey
ILHMTULQPDRVLS-SNVBAGLBSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Fraction Csp3
0.85
Rotatable bonds
6
H-bond acceptors
3
H-bond donors
2
Molar refractivity
69.48
TPSA
75.63

LogP / Solubility

WLOGP
2.79
MLOGP
2.46
XLogP3
2.5
Consensus LogP
2.58
Log S (ESOL)
-2.81
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.7
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.38
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)
-2.32

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
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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