3-n-Boc-3-(4-cyanophenyl)propionic acid - ≥95% , CAS No.282524-88-3

CAS: 282524-88-3 Cat. No.: N1345936 분자식: C₁₅H₁₈N₂O₄ 분자량: 290.319 PubChem CID: 2756783

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

사양 및 순도

≥95%

보관 조건

Room temperature

배송

Normal

순수함

≥95%

이름과 식별자

• 정식 스마일: CC(C)(C)OC(=O)NC(CC(=O)O)C1=CC=C(C=C1)C#N
• IUPAC Name: 3-(4-cyanophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
• InChIKey: PYMTTWVQVSELBI-UHFFFAOYSA-N
• INCHI: 1S/C15H18N2O4/c1-15(2,3)21-14(20)17-12(8-13(18)19)11-6-4-10(9-16)5-7-11/h4-7,12H,8H2,1-3H3,(H,17,20)(H,18,19)
• 이성체 SMILES: CC(C)(C)OC(=O)NC(CC(=O)O)C1=CC=C(C=C1)C#N
• PubChem CID: 2756783
• 분자량: 290.319

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • 분류 Phenylpropanoic acids

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• 분류: Phenylpropanoic acids
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpropanoic acids
• Alternative Parents: Benzonitriles Carbamate esters Organic carbonic acids and derivatives Nitriles Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 3-phenylpropanoic-acid - Benzonitrile - Monocyclic benzene moiety - Benzenoid - Carbamic acid ester - Carbonic acid derivative - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Carbonitrile - Nitrile - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Carbonyl group - Organic oxygen compound - Aromatic homomonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as phenylpropanoic acids. These are compounds with a structure containing a benzene ring conjugated to a propanoic acid.
• External Descriptors: Not available

Data sources

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

화학 및 물리적 특성

• 분자량: 290.310 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 290.127 Da
• Monoisotopic Mass: 290.127 Da
• Topological Polar Surface Area: 99.400 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 425.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

자주 묻는 질문

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.