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CAS 107254-86-4 NPPB molecular structure lightbox
CAS RN: 107254-86-4

NPPB

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6 package records5 with current stock1 grade group
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Batchno.20250410 100mg In stock Shanghai Inquiry
Batchno.20250530 10mg In stock Shanghai Inquiry
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  • Product code: starshine_CAS107254-86-4
  • Purity/Analytical Methods: >99.0%
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107254-86-4 / 5-nitro-2-(3-phenylpropylamino)benzoic acid

NPPB | RefChem:1093326 | 5-Nitro-2-(3-phenylpropylamino)benzoic acid

Standard CAS: 107254-86-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
107254-86-4
Multi CAS
Yes
Molecular Formula
C16H16N2O4
Molecular Weight
300.310000
Exact Mass
300.111007
SMILES
C1=CC=C(C=C1)CCCNC2=C(C=C(C=C2)[N+](=O)[O-])C(=O)O
InChI
InChI=1S/C16H16N2O4/c19-16(20)14-11-13(18(21)22)8-9-15(14)17-10-4-7-12-5-2-1-3-6-12/h1-3,5-6,8-9,11,17H,4,7,10H2,(H,19,20)
InChIKey
WBSMIPAMAXNXFS-UHFFFAOYSA-N
Synonyms
NPPB RefChem:1093326 5-Nitro-2-(3-phenylpropylamino)benzoic acid 5-nitro-2-[(3-phenylpropyl)amino]benzoic acid 5-Nitro-2-((3-phenylpropyl)amino)benzoic acid

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
12
Fraction Csp3
0.19
Rotatable bonds
7
H-bond acceptors
4
H-bond donors
2
Molar refractivity
83.31
TPSA
92.47

LogP / Solubility

WLOGP
3.34
MLOGP
2.95
XLogP3
4.1
Consensus LogP
3.46
Log S (ESOL)
-3.75
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.43
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.22
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
No
Log Kp (skin permeation)
-2.18

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5

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