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CAS 105090-72-0 3-AZIDO-3-METHYLBUTANOIC ACID molecular structure lightbox
CAS RN: 105090-72-0

3-AZIDO-3-METHYLBUTANOIC ACID

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250211 250mg Out of stock 15 business days Inquiry
  • Product code: LINA929488
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105090-72-0 / 3-azido-3-methylbutanoic acid

3-azido-3-methylbutanoic acid | SCHEMBL14139929 | HGBYXYUFWAJPSP-UHFFFAOYSA-N

Standard CAS: 105090-72-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
105090-72-0
Multi CAS
No
Molecular Formula
C5H9N3O2
Molecular Weight
143.140000
Exact Mass
143.069477
SMILES
CC(C)(CC(=O)O)N=[N+]=[N-]
InChI
InChI=1S/C5H9N3O2/c1-5(2,7-8-6)3-4(9)10/h3H2,1-2H3,(H,9,10)
InChIKey
HGBYXYUFWAJPSP-UHFFFAOYSA-N
Synonyms
3-azido-3-methylbutanoic acid SCHEMBL14139929 HGBYXYUFWAJPSP-UHFFFAOYSA-N FEA09072 AKOS026730064

Computed Properties

Structural Parameters

Heavy atom count
10
Fraction Csp3
0.8
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
35.48
TPSA
86.06

LogP / Solubility

WLOGP
1.55
MLOGP
1.36
XLogP3
1.2
Consensus LogP
1.37
Log S (ESOL)
-1.51
Class (ESOL)
Soluble
Log S (Ali)
-1.85
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.24
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.49

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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