Home > Compound List > Compound details
MFCD06245476 molecular structure
click picture or here to close

2-(3-methylpiperazin-1-yl)pyridine-3-carboxylic acid

ChemBase ID: 73635
Molecular Formular: C11H15N3O2
Molecular Mass: 221.2557
Monoisotopic Mass: 221.11642674
SMILES and InChIs

SMILES:
N1(c2ncccc2C(=O)O)CC(C)NCC1
Canonical SMILES:
CC1NCCN(C1)c1ncccc1C(=O)O
InChI:
InChI=1S/C11H15N3O2/c1-8-7-14(6-5-12-8)10-9(11(15)16)3-2-4-13-10/h2-4,8,12H,5-7H2,1H3,(H,15,16)
InChIKey:
WSNTXKJWPIIOCS-UHFFFAOYSA-N

Cite this record

CBID:73635 http://www.chembase.cn/molecule-73635.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(3-methylpiperazin-1-yl)pyridine-3-carboxylic acid
IUPAC Traditional name
2-(3-methylpiperazin-1-yl)pyridine-3-carboxylic acid
Synonyms
2-(3-Methylpiperazin-1-yl)nicotinic acid
MDL Number
MFCD06245476
PubChem SID
162038554
PubChem CID
2771799

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR01758 external link Add to cart Please log in.
Data Source Data ID
PubChem 2771799 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.2794685  H Acceptors
H Donor LogD (pH = 5.5) -1.554493 
LogD (pH = 7.4) -1.4865202  Log P -1.4804176 
Molar Refractivity 61.0736 cm3 Polarizability 22.921951 Å3
Polar Surface Area 65.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle