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CAS 106539-36-0 Boc-(S)-3-aminobutan-1-ol molecular structure lightbox
CAS RN: 106539-36-0

Boc-(S)-3-aminobutan-1-ol

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260409 250mg / 1g / 5g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS106539-36-0
  • Purity/Analytical Methods: >99.0%
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106539-36-0 / tert-butyl N-[(2S)-4-hydroxybutan-2-yl]carbamate

tert-Butyl (4-hydroxybutan-2-yl)carbamate | DTXSID70338004 | RefChem:383050

Standard CAS: 106539-36-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
106539-36-0
Multi CAS
Yes
Molecular Formula
C9H19NO3
Molecular Weight
189.250000
Exact Mass
189.136493
SMILES
C[C@@H](CCO)NC(=O)OC(C)(C)C
InChI
InChI=1S/C9H19NO3/c1-7(5-6-11)10-8(12)13-9(2,3)4/h7,11H,5-6H2,1-4H3,(H,10,12)/t7-/m0/s1
InChIKey
JSZOAOLSEKSNTD-ZETCQYMHSA-N
Synonyms
tert-Butyl (4-hydroxybutan-2-yl)carbamate DTXSID70338004 RefChem:383050 DTXCID60289091 tert-butyl N-(4-hydroxybutan-2-yl)carbamate

Computed Properties

Structural Parameters

Heavy atom count
13
Fraction Csp3
0.89
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
50.53
TPSA
58.56

LogP / Solubility

WLOGP
1.28
MLOGP
1.13
XLogP3
1
Consensus LogP
1.14
Log S (ESOL)
-1.62
Class (ESOL)
Soluble
Log S (Ali)
-2.04
Class (Ali)
Moderately 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)
-2.96

Drug-likeness / Medicinal Chemistry

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

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