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135322-16-6 molecular structure
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1-carbamimidoylpiperidine-4-carboxylic acid

ChemBase ID: 289724
Molecular Formular: C7H13N3O2
Molecular Mass: 171.19702
Monoisotopic Mass: 171.10077667
SMILES and InChIs

SMILES:
O=C(C1CCN(C(=N)N)CC1)O
Canonical SMILES:
OC(=O)C1CCN(CC1)C(=N)N
InChI:
InChI=1S/C7H13N3O2/c8-7(9)10-3-1-5(2-4-10)6(11)12/h5H,1-4H2,(H3,8,9)(H,11,12)
InChIKey:
DCYAOXOBKROXKE-UHFFFAOYSA-N

Cite this record

CBID:289724 http://www.chembase.cn/molecule-289724.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-carbamimidoylpiperidine-4-carboxylic acid
IUPAC Traditional name
1-carbamimidoylpiperidine-4-carboxylic acid
Synonyms
1-Carbamimidoylpiperidine-4-carboxylic acid
CAS Number
135322-16-6
PubChem SID
180675255
PubChem CID
5152314

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD225417 Please log in.
Data Source Data ID
PubChem 5152314 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.44845  H Acceptors
H Donor LogD (pH = 5.5) -2.2995272 
LogD (pH = 7.4) -2.2694745  Log P -2.2691717 
Molar Refractivity 54.31 cm3 Polarizability 16.491938 Å3
Polar Surface Area 90.41 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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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