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1260617-14-8 molecular structure
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[(3S,4R)-4-(3-chlorophenyl)pyrrolidin-3-yl]methanol

ChemBase ID: 799972
Molecular Formular: C11H14ClNO
Molecular Mass: 211.68796
Monoisotopic Mass: 211.07639175
SMILES and InChIs

SMILES:
C(O)[C@@H]1CNC[C@H]1c1cc(ccc1)Cl
Canonical SMILES:
OC[C@@H]1CNC[C@H]1c1cccc(c1)Cl
InChI:
InChI=1S/C11H14ClNO/c12-10-3-1-2-8(4-10)11-6-13-5-9(11)7-14/h1-4,9,11,13-14H,5-7H2/t9-,11-/m0/s1
InChIKey:
DXYYAFINPZAKJE-ONGXEEELSA-N

Cite this record

CBID:799972 http://www.chembase.cn/molecule-799972.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(3S,4R)-4-(3-chlorophenyl)pyrrolidin-3-yl]methanol
IUPAC Traditional name
[(3S,4R)-4-(3-chlorophenyl)pyrrolidin-3-yl]methanol
Synonyms
((3S,4R)-4-(3-chlorophenyl)pyrrolidin-3-yl)methanol
CAS Number
1260617-14-8

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O15359 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.409716  H Acceptors
H Donor LogD (pH = 5.5) -1.9494747 
LogD (pH = 7.4) -1.5982167  Log P 1.2855914 
Molar Refractivity 57.9073 cm3 Polarizability 22.734684 Å3
Polar Surface Area 32.26 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
>97%ee expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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