Home > Compound List > Compound details
5427-96-3 molecular structure
click picture or here to close

3-aminohexanedioic acid

ChemBase ID: 795734
Molecular Formular: C6H11NO4
Molecular Mass: 161.15584
Monoisotopic Mass: 161.06880784
SMILES and InChIs

SMILES:
C(=O)(CC(CCC(=O)O)N)O
Canonical SMILES:
OC(=O)CCC(CC(=O)O)N
InChI:
InChI=1S/C6H11NO4/c7-4(3-6(10)11)1-2-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)
InChIKey:
XABCFXXGZPWJQP-UHFFFAOYSA-N

Cite this record

CBID:795734 http://www.chembase.cn/molecule-795734.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-aminohexanedioic acid
IUPAC Traditional name
3-aminohexanedioic acid
Synonyms
3-AMino-hexanedioic acid
CAS Number
5427-96-3

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O348 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O348 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.4456425  H Acceptors
H Donor LogD (pH = 5.5) -4.368609 
LogD (pH = 7.4) -6.099642  Log P -3.3507292 
Molar Refractivity 35.912 cm3 Polarizability 14.494345 Å3
Polar Surface Area 100.62 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% 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