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914637-18-6 molecular structure
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4-(4-methylpiperazin-1-yl)pyridine-2-carboxylic acid

ChemBase ID: 90868
Molecular Formular: C11H15N3O2
Molecular Mass: 221.2557
Monoisotopic Mass: 221.11642674
SMILES and InChIs

SMILES:
N1(c2ccnc(c2)C(=O)O)CCN(CC1)C
Canonical SMILES:
CN1CCN(CC1)c1ccnc(c1)C(=O)O
InChI:
InChI=1S/C11H15N3O2/c1-13-4-6-14(7-5-13)9-2-3-12-10(8-9)11(15)16/h2-3,8H,4-7H2,1H3,(H,15,16)
InChIKey:
CTZMGPDSVCTFDP-UHFFFAOYSA-N

Cite this record

CBID:90868 http://www.chembase.cn/molecule-90868.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(4-methylpiperazin-1-yl)pyridine-2-carboxylic acid
IUPAC Traditional name
4-(4-methylpiperazin-1-yl)pyridine-2-carboxylic acid
Synonyms
4-(4-Methylpiperazin-1-yl)pyridine-2-carboxylic acid 97%
4-(4-methylpiperazin-1-yl)pyridine-2-carboxylic acid
CAS Number
914637-18-6
MDL Number
MFCD08056300
PubChem SID
162077577
PubChem CID
25631544

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 25631544 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.9817697  H Acceptors
H Donor LogD (pH = 5.5) -2.5754097 
LogD (pH = 7.4) -1.1672189  Log P -1.0673207 
Molar Refractivity 61.264 cm3 Polarizability 22.922506 Å3
Polar Surface Area 56.67 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Partition Coefficient
-0.211 expand Show data source
Storage Warning
Toxic 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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