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CAS 114787-84-7 3-(3-METHYL-4-NITROBENZYL)-L-HISTIDINE molecular structure lightbox
CAS RN: 114787-84-7

3-(3-METHYL-4-NITROBENZYL)-L-HISTIDINE

  • Product code: SSC-014514
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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 114787-84-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

114787-84-7 / (2S)-2-amino-3-[3-[(3-methyl-4-nitrophenyl)methyl]imidazol-4-yl]propanoic acid;dihydrochloride

SCHEMBL8323476 | SKECYQWEFSFVOF-LTCKWSDVSA-N | 3-(3-methyl-4-nitrophenyl)methyl-L-histidine dihydrochloride

Standard CAS: 114787-84-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
114787-84-7
Multi CAS
Yes
Molecular Formula
C14H18Cl2N4O4
Molecular Weight
377.200000
Exact Mass
376.070511
SMILES
CC1=C(C=CC(=C1)CN2C=NC=C2C[C@@H](C(=O)O)N)[N+](=O)[O-].Cl.Cl
InChI
InChI=1S/C14H16N4O4.2ClH/c1-9-4-10(2-3-13(9)18(21)22)7-17-8-16-6-11(17)5-12(15)14(19)20;;/h2-4,6,8,12H,5,7,15H2,1H3,(H,19,20);2*1H/t12-;;/m0../s1
InChIKey
SKECYQWEFSFVOF-LTCKWSDVSA-N
Synonyms
SCHEMBL8323476 SKECYQWEFSFVOF-LTCKWSDVSA-N 3-(3-methyl-4-nitrophenyl)methyl-L-histidine dihydrochloride

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
11
Fraction Csp3
0.29
Rotatable bonds
6
H-bond acceptors
6
H-bond donors
2
Molar refractivity
92.97
TPSA
124.28

LogP / Solubility

WLOGP
1.95
MLOGP
1.73
XLogP3
1.95
Consensus LogP
1.88
Log S (ESOL)
-3.35
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.06
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.45
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.64

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

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