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123620-80-4 molecular structure
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(1S,2R)-1-phenyl-2-(pyrrolidin-1-yl)propan-1-ol hydrochloride

ChemBase ID: 804966
Molecular Formular: C13H20ClNO
Molecular Mass: 241.757
Monoisotopic Mass: 241.12334195
SMILES and InChIs

SMILES:
Cl.[C@H]([C@@H](C)N1CCCC1)(O)c1ccccc1
Canonical SMILES:
O[C@H]([C@H](N1CCCC1)C)c1ccccc1.Cl
InChI:
InChI=1S/C13H19NO.ClH/c1-11(14-9-5-6-10-14)13(15)12-7-3-2-4-8-12;/h2-4,7-8,11,13,15H,5-6,9-10H2,1H3;1H/t11-,13-;/m1./s1
InChIKey:
PMKBLGNPWCWAAH-LOCPCMAASA-N

Cite this record

CBID:804966 http://www.chembase.cn/molecule-804966.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,2R)-1-phenyl-2-(pyrrolidin-1-yl)propan-1-ol hydrochloride
IUPAC Traditional name
(1S,2R)-1-phenyl-2-(pyrrolidin-1-yl)propan-1-ol hydrochloride
Synonyms
(1S,2R)-1-PHENYL-2-PYRROLIDIN-1-YL-PROPAN-1-OL HYDROCHLORIDE
CAS Number
123620-80-4

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O22209 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O22209 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.8812895  H Acceptors
H Donor LogD (pH = 5.5) -1.2595917 
LogD (pH = 7.4) 0.078491986  Log P 2.1066802 
Molar Refractivity 62.523 cm3 Polarizability 24.652437 Å3
Polar Surface Area 23.47 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

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PATENTS

PATENTS

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INTERNET

INTERNET

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