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104308-53-4 molecular structure
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(1S,2S,3R,4R)-3-aminobicyclo[2.2.1]heptane-2-carboxylic acid hydrate

ChemBase ID: 158482
Molecular Formular: C8H15NO3
Molecular Mass: 173.2096
Monoisotopic Mass: 173.10519335
SMILES and InChIs

SMILES:
C1C[C@@H]2C[C@H]1[C@@H]([C@@H]2N)C(=O)O.O
Canonical SMILES:
OC(=O)[C@H]1[C@H]2CC[C@@H]([C@H]1N)C2.O
InChI:
InChI=1S/C8H13NO2.H2O/c9-7-5-2-1-4(3-5)6(7)8(10)11;/h4-7H,1-3,9H2,(H,10,11);1H2/t4-,5+,6-,7+;/m0./s1
InChIKey:
KGMHNVXXWOSXSF-DABREVLYSA-N

Cite this record

CBID:158482 http://www.chembase.cn/molecule-158482.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,2S,3R,4R)-3-aminobicyclo[2.2.1]heptane-2-carboxylic acid hydrate
IUPAC Traditional name
(1S,2S,3R,4R)-3-aminobicyclo[2.2.1]heptane-2-carboxylic acid hydrate
Synonyms
cis-endo-3-Aminobicyclo[2.2.1]heptane-2-carboxylic acid monohydrate
顺-内-3-氨基双环[2.2.1]庚烷-2-羧酸 一水合物
CAS Number
104308-53-4
MDL Number
MFCD00149386
Beilstein Number
3127484
PubChem SID
24846015
162252618
PubChem CID
69061735

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
07105 external link Add to cart Please log in.
Data Source Data ID
PubChem 69061735 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.9939551  H Acceptors
H Donor LogD (pH = 5.5) -1.977434 
LogD (pH = 7.4) -1.9667741  Log P -1.9668391 
Molar Refractivity 39.6359 cm3 Polarizability 16.067627 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)
Melting Point
~275 °C (dec.) 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
26-36 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
Purity
≥97.0% (CHN) expand Show data source
Empirical Formula (Hill Notation)
C8H13NO2 · H2O expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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