Home > Compound List > Compound details
4299-56-3 molecular structure
click picture or here to close

3,6-diaminohexanoic acid

ChemBase ID: 126127
Molecular Formular: C6H14N2O2
Molecular Mass: 146.18756
Monoisotopic Mass: 146.1055277
SMILES and InChIs

SMILES:
C(CC(CC(=O)O)N)CN
Canonical SMILES:
NCCCC(CC(=O)O)N
InChI:
InChI=1S/C6H14N2O2/c7-3-1-2-5(8)4-6(9)10/h5H,1-4,7-8H2,(H,9,10)
InChIKey:
QKEWQOJCHPFEAF-UHFFFAOYSA-N

Cite this record

CBID:126127 http://www.chembase.cn/molecule-126127.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,6-diaminohexanoic acid
IUPAC Traditional name
β-lysine
Synonyms
Beta-Lysine
CAS Number
4299-56-3
PubChem SID
162220468
PubChem CID
392
Chemspider ID
383
Wikipedia Title
Beta-Lysine

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.2498574  H Acceptors
H Donor LogD (pH = 5.5) -6.372197 
LogD (pH = 7.4) -5.823073  Log P -3.6856499 
Molar Refractivity 37.8328 cm3 Polarizability 15.365045 Å3
Polar Surface Area 89.34 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

Wikipedia Wikipedia

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