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75446-59-2 molecular structure
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2-[(4-phenylphenyl)formamido]acetic acid

ChemBase ID: 230641
Molecular Formular: C15H13NO3
Molecular Mass: 255.26862
Monoisotopic Mass: 255.08954328
SMILES and InChIs

SMILES:
C(=O)(NCC(=O)O)c1ccc(cc1)c1ccccc1
Canonical SMILES:
O=C(c1ccc(cc1)c1ccccc1)NCC(=O)O
InChI:
InChI=1S/C15H13NO3/c17-14(18)10-16-15(19)13-8-6-12(7-9-13)11-4-2-1-3-5-11/h1-9H,10H2,(H,16,19)(H,17,18)
InChIKey:
MYJXSDFBYVYUCD-UHFFFAOYSA-N

Cite this record

CBID:230641 http://www.chembase.cn/molecule-230641.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(4-phenylphenyl)formamido]acetic acid
IUPAC Traditional name
[(4-phenylphenyl)formamido]acetic acid
Synonyms
[(Biphenyl-4-carbonyl)-amino]-acetic acid
CAS Number
75446-59-2
MDL Number
MFCD00045900
PubChem SID
164286551
PubChem CID
262943

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-03948 external link Add to cart Please log in.
Data Source Data ID
PubChem 262943 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.7144914  H Acceptors
H Donor LogD (pH = 5.5) 0.3879606 
LogD (pH = 7.4) -1.1268078  Log P 2.1727707 
Molar Refractivity 71.2539 cm3 Polarizability 28.295946 Å3
Polar Surface Area 66.4 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
220 - 222°C expand Show data source
Hydrophobicity(logP)
2.542 expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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