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CAS 1260247-63-9 Boc-His(Dnp)-OH-IPA molecular structure lightbox
CAS RN: 1260247-63-9

Boc-His(Dnp)-OH-IPA

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251220 1g / 5g Out of stock 15 business days Inquiry
  • Product code: LINB900215
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1260247-63-9 / (2S)-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;propan-2-ol

Standard CAS: 1260247-63-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1260247-63-9
Multi CAS
No
Molecular Formula
C20H27N5O9
Molecular Weight
481.500000
Exact Mass
481.180877
SMILES
CC(C)O.CC(C)(C)OC(=O)N[C@@H](CC1=CN(C=N1)C2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-])C(=O)O
InChI
InChI=1S/C17H19N5O8.C3H8O/c1-17(2,3)30-16(25)19-12(15(23)24)6-10-8-20(9-18-10)13-5-4-11(21(26)27)7-14(13)22(28)29;1-3(2)4/h4-5,7-9,12H,6H2,1-3H3,(H,19,25)(H,23,24);3-4H,1-2H3/t12-;/m0./s1
InChIKey
KLRRDIHKQFOOJR-YDALLXLXSA-N

Computed Properties

Structural Parameters

Heavy atom count
34
Aromatic heavy atom count
11
Fraction Csp3
0.45
Rotatable bonds
7
H-bond acceptors
10
H-bond donors
3
Molar refractivity
118.73
TPSA
199.96

LogP / Solubility

WLOGP
2.6
MLOGP
2.32
XLogP3
2.6
Consensus LogP
2.51
Log S (ESOL)
-4.24
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.38
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.78
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.81

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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