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779304-67-5 molecular structure
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4-(carbamimidoylmethyl)benzoic acid

ChemBase ID: 812878
Molecular Formular: C9H10N2O2
Molecular Mass: 178.1879
Monoisotopic Mass: 178.07422757
SMILES and InChIs

SMILES:
c1(C(=O)O)ccc(cc1)CC(=N)N
Canonical SMILES:
NC(=N)Cc1ccc(cc1)C(=O)O
InChI:
InChI=1S/C9H10N2O2/c10-8(11)5-6-1-3-7(4-2-6)9(12)13/h1-4H,5H2,(H3,10,11)(H,12,13)
InChIKey:
GGCKUCMVMPYSEE-UHFFFAOYSA-N

Cite this record

CBID:812878 http://www.chembase.cn/molecule-812878.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(carbamimidoylmethyl)benzoic acid
IUPAC Traditional name
4-(carbamimidoylmethyl)benzoic acid
Synonyms
4-CARBAMIMIDOYLMETHYL-BENZOIC ACID
CAS Number
779304-67-5

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O33629 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O33629 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.967424  H Acceptors
H Donor LogD (pH = 5.5) -1.1238658 
LogD (pH = 7.4) -1.1136023  Log P -1.1135188 
Molar Refractivity 59.0381 cm3 Polarizability 18.211037 Å3
Polar Surface Area 87.17 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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