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671816-04-9 molecular structure
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tert-butyl N-[(1R)-1-{4-[(pyridin-4-yl)carbamoyl]cyclohexyl}ethyl]carbamate

ChemBase ID: 162509
Molecular Formular: C19H29N3O3
Molecular Mass: 347.45186
Monoisotopic Mass: 347.2208918
SMILES and InChIs

SMILES:
n1ccc(cc1)NC(=O)C1CC[C@@H](CC1)[C@H](NC(=O)OC(C)(C)C)C
Canonical SMILES:
O=C(OC(C)(C)C)N[C@@H]([C@@H]1CCC(CC1)C(=O)Nc1ccncc1)C
InChI:
InChI=1S/C19H29N3O3/c1-13(21-18(24)25-19(2,3)4)14-5-7-15(8-6-14)17(23)22-16-9-11-20-12-10-16/h9-15H,5-8H2,1-4H3,(H,21,24)(H,20,22,23)/t13-,14-,15?/m1/s1
InChIKey:
YHCODQSFLBHLDV-GRKKQISMSA-N

Cite this record

CBID:162509 http://www.chembase.cn/molecule-162509.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl N-[(1R)-1-{4-[(pyridin-4-yl)carbamoyl]cyclohexyl}ethyl]carbamate
IUPAC Traditional name
tert-butyl N-[(1R)-1-{4-[(pyridin-4-yl)carbamoyl]cyclohexyl}ethyl]carbamate
Synonyms
[(1R)-1-[trans-4-[(4-Pyridinylamino)carbonyl]cyclohexyl]ethyl]carbamic Acid 1,1-Dimethylethyl Ester
N-Boc-Y-27632
(1R)-trans-4-[N-Boc-1-aminoethyl]-N-4-pyridinyl-cyclohexanecarboxamide
CAS Number
671816-04-9
PubChem SID
162256644
PubChem CID
54589770

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC B618800 external link Add to cart
PubChem 54589770 external link
Data Source Data ID Price
TRC
B618800 external link Add to cart Please log in.
Data Source Data ID
PubChem 54589770 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.424039  H Acceptors
H Donor LogD (pH = 5.5) 2.5099418 
LogD (pH = 7.4) 2.829887  Log P 2.836871 
Molar Refractivity 97.3159 cm3 Polarizability 37.5886 Å3
Polar Surface Area 80.32 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Methanol expand Show data source
Apperance
Off-White Solid expand Show data source
Melting Point
90-92°C expand Show data source
Storage Condition
Refrigerator expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - B618800 external link
Protected Y-27632, a Rho kinase inhibitor (ROCK) for the treatment of ischemia-reperfusion disorders.

REFERENCES

REFERENCES

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  • • Gingras, K., et al.: Bioorg. Med. Chem. Lett., 14, 4931 (2004)
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PATENTS

PATENTS

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INTERNET

INTERNET

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