Home > Compound List > Compound details
3235-46-9 molecular structure
click picture or here to close

4-amino-4-methylpentanoic acid

ChemBase ID: 60211
Molecular Formular: C6H13NO2
Molecular Mass: 131.17292
Monoisotopic Mass: 131.09462866
SMILES and InChIs

SMILES:
C(=O)(CCC(N)(C)C)O
Canonical SMILES:
OC(=O)CCC(N)(C)C
InChI:
InChI=1S/C6H13NO2/c1-6(2,7)4-3-5(8)9/h3-4,7H2,1-2H3,(H,8,9)
InChIKey:
FZNOWMWZNCOYIJ-UHFFFAOYSA-N

Cite this record

CBID:60211 http://www.chembase.cn/molecule-60211.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-amino-4-methylpentanoic acid
IUPAC Traditional name
4-amino-4-methylpentanoic acid
Synonyms
4-Amino-4-methylpentanoic acid
CAS Number
3235-46-9
MDL Number
MFCD09036517
PubChem SID
162025952
PubChem CID
228069

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 228069 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.699869  H Acceptors
H Donor LogD (pH = 5.5) -2.2395077 
LogD (pH = 7.4) -2.1880817  Log P -2.1881914 
Molar Refractivity 34.5148 cm3 Polarizability 13.835553 Å3
Polar Surface Area 63.32 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
-2.063 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false 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