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CAS 1655-51-2 DNP-L-TRYPTOPHAN molecular structure lightbox
CAS RN: 1655-51-2

DNP-L-TRYPTOPHAN

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260228 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS1655-51-2
  • Purity/Analytical Methods: >99.0%
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1655-51-2 / (2S)-2-(2,4-dinitroanilino)-3-(1H-indol-3-yl)propanoic acid

Standard CAS: 1655-51-2 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1655-51-2
Multi CAS
No
Molecular Formula
C17H14N4O6
Molecular Weight
370.300000
Exact Mass
370.091334
SMILES
C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)NC3=C(C=C(C=C3)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C17H14N4O6/c22-17(23)15(7-10-9-18-13-4-2-1-3-12(10)13)19-14-6-5-11(20(24)25)8-16(14)21(26)27/h1-6,8-9,15,18-19H,7H2,(H,22,23)/t15-/m0/s1
InChIKey
LAPUOPKWYOOCKL-HNNXBMFYSA-N

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
15
Fraction Csp3
0.12
Rotatable bonds
7
H-bond acceptors
6
H-bond donors
3
Molar refractivity
96.8
TPSA
151.4

LogP / Solubility

WLOGP
3.09
MLOGP
2.74
XLogP3
3.8
Consensus LogP
3.21
Log S (ESOL)
-4.03
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.83
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.47
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
Low
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)
-2.78

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Acute Toxic
Signal
Danger
GHS Hazard Statements
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral] 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, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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