3,7,7-Trimethylbicyclo[4.1.0]heptane-3,4-diol - CAS 57526-47-3

Catalog:	BB029735
Product Name:	3,7,7-Trimethylbicyclo[4.1.0]heptane-3,4-diol
CAS:	57526-47-3
Synonyms:	3,7,7-trimethylbicyclo[4.1.0]heptane-3,4-diol; 3,7,7-trimethylbicyclo[4.1.0]heptane-3,4-diol

Technical Data

Patents

Literatures

Computed Properties

IUPAC Name:	3,7,7-trimethylbicyclo[4.1.0]heptane-3,4-diol
Description:	3,7,7-Trimethylbicyclo[4.1.0]heptane-3,4-diol (CAS# 57526-47-3 ) is a useful research chemical.
Molecular Weight:	170.25
Molecular Formula:	C10H18O2
Canonical SMILES:	CC1(C2C1CC(C(C2)O)(C)O)C
InChI:	InChI=1S/C10H18O2/c1-9(2)6-4-8(11)10(3,12)5-7(6)9/h6-8,11-12H,4-5H2,1-3H3
InChI Key:	AHVKNBRJVKCGKJ-UHFFFAOYSA-N
Boiling Point:	135 - 140 °C (5 mmHg)
LogP:	1.16430

Publication Number	Title	Priority Date
WO-2020251012-A1	Novel 1-benzylamine derivative and agricultural and horticultural agent using same as active ingredient	20190613
WO-2020251013-A1	Agricultural and horticultural chemical agent having novel imidazopyridine-2-carboxamide derivative as active ingredient	20190613
JP-2020189821-A	New pyrazole derivative and agricultural and horticultural chemicals containing it as an active ingredient	20190524
WO-2020179910-A1	Novel hydrazone derivative and agricultural and horticultural agent using same as active ingredient	20190306
TW-202100017-A	Single liquid type water-based spray composition	20190304

PMID	Publication Date	Title	Journal
23571415	20130601	Structure-based identification of OATP1B1/3 inhibitors	Molecular pharmacology
14664397	20031121	Thiol-catalysed radical-chain redox rearrangement reactions of benzylidene acetals derived from terpenoid diols	Organic & biomolecular chemistry

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Complexity:	212
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	170.130679813
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	170.130679813
Rotatable Bond Count:	0
Topological Polar Surface Area:	40.5
Undefined Atom Stereocenter Count:	4
Undefined Bond Stereocenter Count:	0
XLogP3:	1.1