104987-11-3

Product Name: Tacrolimus

Formula: C44H69NO12

Synonyms: FK-506 monohydrate;FK-506, Streptomyces sp. - CAS 104987-11-3 - Calbiochem;Tacrolimus

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CHEMICAL AND PHYSICAL PROPERTIES SAFETY INFORMATION COMPUTED DESCRIPTORS PRODUCT INTRODUCTION RELATED SUPPLIERS

CHEMICAL AND PHYSICAL PROPERTIES

Melting Point	126 °C
Solubility	Insoluble
LogP	3.3
Stability/Shelf Life	Stable under recommended storage conditions. /FK-506 monohydrate/
Optical Rotation	Colorless prisms from acetonitrile; mp 127-129 °C. Specific optical rotation: -84.4 deg at 23 °C/D (c = 1.02 in chloroform). Soluble in methanol, ethanol, acetone, ethyl acetate, chloroform, diethyl ether; sparingly soluble in hexane, petroleum ether. Insoluble in water. /Tacrolimus monohydrate/
Collision Cross Section	267 Å² [M+Na]+ [CCS Type: TW, Method: calibrated with polyalanine and drug standards]

SAFETY INFORMATION

Signal word	Danger
Pictogram(s)	Skull and Crossbones Acute Toxicity GHS06 Health Hazard GHS08
GHS Hazard Statements	H301:Acute toxicity,oral H373:Specific target organ toxicity, repeated exposure
Precautionary Statement Codes	P202:Do not handle until all safety precautions have been read and understood. P260:Do not breathe dust/fume/gas/mist/vapours/spray. P264:Wash hands thoroughly after handling. P264:Wash skin thouroughly after handling. P270:Do not eat, drink or smoke when using this product. P280:Wear protective gloves/protective clothing/eye protection/face protection. P301+P310:IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician.

COMPUTED DESCRIPTORS

Molecular Weight	804.0 g/mol
XLogP3	2.7
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	7
Exact Mass	803.48197664 g/mol
Monoisotopic Mass	803.48197664 g/mol
Topological Polar Surface Area	178 Å²
Heavy Atom Count	57
Complexity	1480
Isotope Atom Count	0
Defined Atom Stereocenter Count	14
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	2
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

PRODUCT INTRODUCTION

description

Tacrolimus (anhydrous) is a macrolide lactam containing a 23-membered lactone ring, originally isolated from the fermentation broth of a Japanese soil sample that contained the bacteria Streptomyces tsukubaensis. It has a role as an immunosuppressive agent and a bacterial metabolite.