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428504-04-5 molecular structure
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3-phenyl-4-[(1H-1,2,3,4-tetrazol-5-yl)carbamoyl]butanoic acid

ChemBase ID: 11568
Molecular Formular: C12H13N5O3
Molecular Mass: 275.26332
Monoisotopic Mass: 275.1018393
SMILES and InChIs

SMILES:
c1(nnn[nH]1)NC(=O)CC(CC(=O)O)c1ccccc1
Canonical SMILES:
O=C(Nc1nnn[nH]1)CC(c1ccccc1)CC(=O)O
InChI:
InChI=1S/C12H13N5O3/c18-10(13-12-14-16-17-15-12)6-9(7-11(19)20)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,19,20)(H2,13,14,15,16,17,18)
InChIKey:
UGHHCYZCMXVDJW-UHFFFAOYSA-N

Cite this record

CBID:11568 http://www.chembase.cn/molecule-11568.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-phenyl-4-[(1H-1,2,3,4-tetrazol-5-yl)carbamoyl]butanoic acid
IUPAC Traditional name
3-phenyl-4-[(1H-1,2,3,4-tetrazol-5-yl)carbamoyl]butanoic acid
Synonyms
3-Phenyl-4-(1H-tetrazol-5-ylcarbamoyl)-butyric acid
CAS Number
428504-04-5
MDL Number
MFCD02853254
PubChem SID
160974875
PubChem CID
568929

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
008523 external link Add to cart Please log in.
Data Source Data ID
PubChem 568929 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.8669293  H Acceptors
H Donor LogD (pH = 5.5) -2.2598095 
LogD (pH = 7.4) -3.9420156  Log P 0.8412505 
Molar Refractivity 72.7928 cm3 Polarizability 26.030123 Å3
Polar Surface Area 120.86 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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