trans-4-Amino-1-methylcyclohexanol - CAS 177908-37-1

Catalog:	BB013347
Product Name:	trans-4-Amino-1-methylcyclohexanol
CAS:	177908-37-1
Synonyms:	4-amino-1-methyl-1-cyclohexanol; 4-amino-1-methylcyclohexan-1-ol

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Computed Properties

IUPAC Name:	4-amino-1-methylcyclohexan-1-ol
Description:	trans-4-Amino-1-methylcyclohexanol was used to design, synthesize and perform biological evaluation of substituted benzoxazoles as inhibitors of mPGES-1.
Molecular Weight:	129.20
Molecular Formula:	C7H15NO
Canonical SMILES:	CC1(CCC(CC1)N)O
InChI:	InChI=1S/C7H15NO/c1-7(9)4-2-6(8)3-5-7/h6,9H,2-5,8H2,1H3
InChI Key:	KUKASNZJTIKRMH-UHFFFAOYSA-N
MDL:	MFCD18632623
LogP:	1.33900

Publication Number	Title	Priority Date
WO-2021207186-A1	Cd38 inhibitors	20200407
US-2021299100-A1	Biaryl derivatives as yap/taz-tead protein-protein interaction inhibitors	20200316
WO-2021186324-A1	Biaryl derivatives as yap/taz-tead protein-protein interaction inhibitors	20200316
CN-113121538-A	Furan derivative and application thereof in medicine	20191231
WO-2021081375-A1	Inhibitors of raf kinases	20191024

PMID	Publication Date	Title	Journal
21577839	20090909	trans-4-(2-Amino-5-bromo-6-methyl-pyrimidin-4-ylamino)-1-methyl-cyclo-hexa-nol	Acta crystallographica. Section E, Structure reports online

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GHS Hazard Statement:	H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
Precautionary Statement:	P260, P264, P280, P301+P330+P331, P303+P361+P353, P304+P340, P305+P351+P338, P310, P321, P363, P405, and P501
Signal Word:	Danger

Complexity:	95.1
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	129.115364102
Formal Charge:	0
Heavy Atom Count:	9
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	129.115364102
Rotatable Bond Count:	0
Topological Polar Surface Area:	46.2 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.1