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CAS 114787-83-6 N-BOC-3-(3-METHYL-4-NITROBENZYL)-L- molecular structure lightbox
CAS RN: 114787-83-6

N-BOC-3-(3-METHYL-4-NITROBENZYL)-L-

  • Product code: SSC-014513
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 114787-83-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

114787-83-6 / methyl 3-[3-[(3-methyl-4-nitrophenyl)methyl]imidazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

methyl 3-[3-[(3-methyl-4-nitrophenyl)methyl]imidazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate | n-boc-3-(3-methyl-4-nitrobenzyl)-l- | DA-56035

Standard CAS: 114787-83-6 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
114787-83-6
Multi CAS
Yes
Molecular Formula
C20H26N4O6
Molecular Weight
418.400000
Exact Mass
418.185235
SMILES
CC1=C(C=CC(=C1)CN2C=NC=C2CC(C(=O)OC)NC(=O)OC(C)(C)C)[N+](=O)[O-]
InChI
InChI=1S/C20H26N4O6/c1-13-8-14(6-7-17(13)24(27)28)11-23-12-21-10-15(23)9-16(18(25)29-5)22-19(26)30-20(2,3)4/h6-8,10,12,16H,9,11H2,1-5H3,(H,22,26)
InChIKey
GQACPDRFESBMPS-UHFFFAOYSA-N
Synonyms
methyl 3-[3-[(3-methyl-4-nitrophenyl)methyl]imidazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate n-boc-3-(3-methyl-4-nitrobenzyl)-l- DA-56035

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
11
Fraction Csp3
0.45
Rotatable bonds
7
H-bond acceptors
8
H-bond donors
1
Molar refractivity
108.04
TPSA
125.59

LogP / Solubility

WLOGP
2.76
MLOGP
2.45
XLogP3
2.8
Consensus LogP
2.67
Log S (ESOL)
-3.98
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.98
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.51
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.32

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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