Home > Compound List > Compound details
477873-22-6 molecular structure
click picture or here to close

(1S,2S)-cyclopentane-1,2-diamine dihydrochloride

ChemBase ID: 141212
Molecular Formular: C5H14Cl2N2
Molecular Mass: 173.08406
Monoisotopic Mass: 172.05340382
SMILES and InChIs

SMILES:
C1C[C@@H]([C@H](C1)N)N.Cl.Cl
Canonical SMILES:
N[C@H]1CCC[C@@H]1N.Cl.Cl
InChI:
InChI=1S/C5H12N2.2ClH/c6-4-2-1-3-5(4)7;;/h4-5H,1-3,6-7H2;2*1H/t4-,5-;;/m0../s1
InChIKey:
VZCLGIZICFQJBX-RSLHMRQOSA-N

Cite this record

CBID:141212 http://www.chembase.cn/molecule-141212.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,2S)-cyclopentane-1,2-diamine dihydrochloride
IUPAC Traditional name
(1S,2S)-cyclopentane-1,2-diamine dihydrochloride
Synonyms
(1S,2S)-trans-1,2-Cyclopentanediamine dihydrochloride
(1S,2S)-反式-1,2-环戊烷二胺 二盐酸盐
CAS Number
477873-22-6
MDL Number
MFCD10000874
PubChem SID
162235447
PubChem CID
24882146

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
670219 external link Add to cart Please log in.
Data Source Data ID
PubChem 24882146 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -5.3003764  LogD (pH = 7.4) -3.1828077 
Log P -0.4525424  Molar Refractivity 29.351 cm3
Polarizability 12.272833 Å3 Polar Surface Area 52.04 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Optical Rotation
[α]/D +23.5±1.0°, c = 2 in 1 M HCl expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
98.5-101.5% (AT) expand Show data source
Impurities
≤3.0% water expand Show data source
Empirical Formula (Hill Notation)
C5H12N2 · 2HCl expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 670219 external link
Packaging
1 g in glass bottle
250 mg in glass bottle

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