2'-[(6-Oxo-5,6-Dihydrophenanthridin-3-Yl)carbamoyl][1,1'-Biphenyl]-2-Carboxylic Acid , CAS No.D668217

Name: 2'-[(6-Oxo-5,6-Dihydrophenanthridin-3-Yl)carbamoyl][1,1'-Biphenyl]-2-Carboxylic Acid , CAS No.D668217
Brand: Aladdin Scientific
SKU: D668217
Availability: InStock

CAS: D668217 Cat. No.: D668217 Molecular Weight: 434.4

COA

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2'-[(6-Oxo-5,6-Dihydrophenanthridin-3-Yl)carbamoyl][1,1'-Biphenyl]-2-Carboxylic Acid - CAS No(D668217) by Aladdin Scientific

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AVAILABLE TO ORDER

Synonyms

NSC127133 | MLS000737579 | NSC-127133 | 2'-[(6-Oxo-5,6-Dihydrophenanthridin-3-Yl)carbamoyl][1,1'-Biphenyl]-2-Carboxylic Acid | SMR000528568 | 2-[2-[(6-oxo-5H-phenanthridin-3-yl)carbamoyl]phenyl]benzoic acid | NCIStruc1_001311 | NCIStruc2_001731 | cid_2780

Storage

Room temperature

Specifications Product Properties Names and Identifiers Documentation Advanced Data Taxonomic Classification 3D Structure Associated Targets(Human) Associated Targets(non-human) Mechanisms of Action Certificates（CoA,COO,BSE/TSE and Analysis Chart) Chemical and Physical Properties Solution Calculators Reviews

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Why this grade

for sensitive chromatographic and analytical workflows requiring minimal baseline interference.

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Storage & shipping

Room temperature Ships Check lot-specific COA for exact specifications.

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Quality documents

SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.

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Literature proof

Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.

Specifications

Synonyms

NSC127133 | MLS000737579 | NSC-127133 | 2'-[(6-Oxo-5, 6-Dihydrophenanthridin-3-Yl)carbamoyl][1, 1'-Biphenyl]-2-Carboxylic Acid | SMR000528568 | 2-[2-[(6-oxo-5H-phenanthridin-3-yl)carbamoyl]phenyl]benzoic acid | NCIStruc1_001311 | NCIStruc2_001731 | cid_2780

Storage

Room temperature

Product Properties

ALogP	4.4

Names and Identifiers

Canonical Smiles	C1=CC=C2C(=C1)C3=C(C=C(C=C3)NC(=O)C4=CC=CC=C4C5=CC=CC=C5C(=O)O)NC2=O
IUPAC Name	2-[2-[(6-oxo-5H-phenanthridin-3-yl)carbamoyl]phenyl]benzoic acid
InChIKey	MWPPELUBOBZLKD-UHFFFAOYSA-N
INCHI	1S/C27H18N2O4/c30-25(21-10-4-1-7-17(21)18-8-3-6-12-23(18)27(32)33)28-16-13-14-20-19-9-2-5-11-22(19)26(31)29-24(20)15-16/h1-15H,(H,28,30)(H,29,31)(H,32,33)
Isomeric SMILES	C1=CC=C2C(=C1)C3=C(C=C(C=C3)NC(=O)C4=CC=CC=C4C5=CC=CC=C5C(=O)O)NC2=O
Molecular Weight	434.4
Reaxy-Rn	29035666
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=29035666&ln=

Documentation

📋 Safety Data Sheet (SDS)

Comprehensive hazard, handling, storage, and regulatory compliance document.

Download SDS →

✅ Certificate of Analysis (COA)

Lot-specific quality data. Enter your lot number to retrieve the exact COA.

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📊 Datasheet

Quick-reference summary of product specifications and applications.

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🔬 Specification Sheet

Full quality attributes and acceptance criteria for this grade.

View spec sheet →

Advanced Data

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organoheterocyclic compounds
  - Class Quinolines and derivatives
    - Subclass Benzoquinolines

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Quinolines and derivatives
Subclass	Benzoquinolines
Intermediate Tree Nodes	Not available
Direct Parent	Phenanthridines and derivatives
Alternative Parents	Biphenyls and derivatives Hydroquinolones Isoquinolones and derivatives Hydroquinolines Benzamides Benzoic acids Benzoyl derivatives Pyridinones Heteroaromatic compounds Lactams Secondary carboxylic acid amides Monocarboxylic acids and derivatives Azacyclic compounds Carboxylic acids Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Organopnictogen compounds
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	Phenanthridine - Biphenyl - Dihydroquinolone - Isoquinolone - Dihydroquinoline - Isoquinoline - Benzamide - Benzoic acid or derivatives - Benzoic acid - Benzoyl - Pyridinone - Monocyclic benzene moiety - Benzenoid - Pyridine - Heteroaromatic compound - Carboxamide group - Secondary carboxylic acid amide - Lactam - Carboxylic acid - Carboxylic acid derivative - Azacycle - Monocarboxylic acid or derivatives - Organooxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organonitrogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
Description	This compound belongs to the class of organic compounds known as phenanthridines and derivatives. These are polycyclic compounds containing a phenanthridine moiety, which is a tricyclic system with two benzene rings joined by a pyridine forming a non-linear skeleton. Hydrogenated derivatives are also included.
External Descriptors	Not available
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61. DOI: 10.1186/s13321-016-0174-y

3D Structure

Associated Targets(Human)

CYP1A2 Tchem Cytochrome P450 1A2 (1 Activities)

Discover Target: CYP1A2

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

CDC25A Tchem Dual specificity phosphatase Cdc25A (619 Activities)

Discover Target: CDC25A

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)

Discover Target: CYP2D6

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CDC25C Tchem Dual specificity phosphatase Cdc25C (295 Activities)

Discover Target: CDC25C

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)

Discover Target: CYP1A2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

PIN1 Tchem Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (36611 Activities)

Discover Target: PIN1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)

Discover Target: CYP2C9

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)

Discover Target: CYP2C19

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

Discover Target: CYP3A4

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

A498 (42825 Activities)

Molecular Weight	434.400 g/mol
XLogP3	4.400
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Exact Mass	434.127 Da
Monoisotopic Mass	434.127 Da
Topological Polar Surface Area	95.500 Å²
Heavy Atom Count	33
Formal Charge	0
Complexity	754.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
The total count of all stereochemical bonds	0
Covalently-Bonded Unit Count	1