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CAS 1217783-40-8 L-2-Aminobutanol-d5 molecular structure lightbox
CAS RN: 1217783-40-8

L-2-Aminobutanol-d5

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251127 50mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1217783-40-8
  • Purity/Analytical Methods: >99.0%
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1217783-40-8 / (2S)-2-amino-3,3,4,4,4-pentadeuteriobutan-1-ol

Standard CAS: 1217783-40-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1217783-40-8
Multi CAS
No
Molecular Formula
C4H11NO
Molecular Weight
94.170000
Exact Mass
94.115448
SMILES
[2H]C([2H])([2H])C([2H])([2H])[C@@H](CO)N
InChI
InChI=1S/C4H11NO/c1-2-4(5)3-6/h4,6H,2-3,5H2,1H3/t4-/m0/s1/i1D3,2D2
InChIKey
JCBPETKZIGVZRE-JWUQSEDQSA-N

Computed Properties

Structural Parameters

Heavy atom count
6
Fraction Csp3
1
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
25.35
TPSA
46.25

LogP / Solubility

WLOGP
-0.28
MLOGP
-0.26
XLogP3
-0.4
Consensus LogP
-0.31
Log S (ESOL)
-0.08
Class (ESOL)
Very soluble
Log S (Ali)
-0.09
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.24
Class (SILICOS-IT)
Very 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)
-3.47

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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