Home > Compound List > Compound details
MFCD17480460 molecular structure
click picture or here to close

6-(azepan-1-yl)pyridine-3-carboxylic acid hydrochloride

ChemBase ID: 270757
Molecular Formular: C12H17ClN2O2
Molecular Mass: 256.72858
Monoisotopic Mass: 256.09785547
SMILES and InChIs

SMILES:
c1(ncc(C(=O)O)cc1)N1CCCCCC1.Cl
Canonical SMILES:
OC(=O)c1ccc(nc1)N1CCCCCC1.Cl
InChI:
InChI=1S/C12H16N2O2.ClH/c15-12(16)10-5-6-11(13-9-10)14-7-3-1-2-4-8-14;/h5-6,9H,1-4,7-8H2,(H,15,16);1H
InChIKey:
VCCHWAPMJQFCQA-UHFFFAOYSA-N

Cite this record

CBID:270757 http://www.chembase.cn/molecule-270757.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-(azepan-1-yl)pyridine-3-carboxylic acid hydrochloride
IUPAC Traditional name
6-(azepan-1-yl)pyridine-3-carboxylic acid hydrochloride
Synonyms
6-(azepan-1-yl)pyridine-3-carboxylic acid hydrochloride
MDL Number
MFCD17480460
PubChem SID
164326667
PubChem CID
50988787

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-69846 external link Add to cart Please log in.
Data Source Data ID
PubChem 50988787 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.9780576  H Acceptors
H Donor LogD (pH = 5.5) 0.694682 
LogD (pH = 7.4) -0.2598661  Log P 0.74874127 
Molar Refractivity 62.6424 cm3 Polarizability 23.226229 Å3
Polar Surface Area 53.43 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
221 - 223°C expand Show data source
Hydrophobicity(logP)
2.746 expand Show data source
Purity
95% 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