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CAS 61070-20-0 BOC-HIS(1-ME)-OH molecular structure lightbox
CAS RN: 61070-20-0

BOC-HIS(1-ME)-OH

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260515 10mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS61070-20-0
  • Purity/Analytical Methods: >99.0%
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61070-20-0 / (2S)-3-(1-methylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

Standard CAS: 61070-20-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
61070-20-0
Multi CAS
Yes
Molecular Formula
C12H19N3O4
Molecular Weight
269.300000
Exact Mass
269.137556
InChI
InChI=1S/C12H19N3O4/c1-12(2,3)19-11(18)14-9(10(16)17)5-8-6-15(4)7-13-8/h6-7,9H,5H2,1-4H3,(H,14,18)(H,16,17)/t9-/m0/s1
InChIKey
UCKFPCXOYMKRSO-VIFPVBQESA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
5
Fraction Csp3
0.58
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
2
Molar refractivity
67.71
TPSA
93.45

LogP / Solubility

WLOGP
0.94
MLOGP
0.84
XLogP3
0.6
Consensus LogP
0.79
Log S (ESOL)
-2.03
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.45
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.67
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)
-3.69

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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