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1033756-97-6 molecular structure
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(1S,2R)-2-aminocycloheptane-1-carboxylic acid hydrochloride

ChemBase ID: 142536
Molecular Formular: C8H16ClNO2
Molecular Mass: 193.67114
Monoisotopic Mass: 193.08695644
SMILES and InChIs

SMILES:
C1CC[C@@H]([C@@H](CC1)N)C(=O)O.Cl
Canonical SMILES:
OC(=O)[C@H]1CCCCC[C@H]1N.Cl
InChI:
InChI=1S/C8H15NO2.ClH/c9-7-5-3-1-2-4-6(7)8(10)11;/h6-7H,1-5,9H2,(H,10,11);1H/t6-,7+;/m0./s1
InChIKey:
KCRZBDJVYOBHIP-UOERWJHTSA-N

Cite this record

CBID:142536 http://www.chembase.cn/molecule-142536.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,2R)-2-aminocycloheptane-1-carboxylic acid hydrochloride
IUPAC Traditional name
(1S,2R)-2-aminocycloheptane-1-carboxylic acid hydrochloride
Synonyms
cis-2-Aminocycloheptanecarboxylic acid hydrochloride
顺式-2-氨基环庚烷羧酸 盐酸盐
CAS Number
1033756-97-6
MDL Number
MFCD08277034
PubChem SID
162236764
24847100
PubChem CID
17039464

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
11252 external link Add to cart Please log in.
Data Source Data ID
PubChem 17039464 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.221156  H Acceptors
H Donor LogD (pH = 5.5) -1.2838982 
LogD (pH = 7.4) -1.2659893  Log P -1.266188 
Molar Refractivity 41.6199 cm3 Polarizability 16.785397 Å3
Polar Surface Area 63.32 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥98.0% (TLC) expand Show data source
Empirical Formula (Hill Notation)
C8H15NO2 · HCl expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 11252 external link
Packaging
500 mg in poly tube

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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