Home Cart 0 Sign in  
X

[ CAS No. 2816-12-8 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 2816-12-8
Chemical Structure| 2816-12-8
Chemical Structure| 2816-12-8
Structure of 2816-12-8 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 2816-12-8 ]

Related Doc. of [ 2816-12-8 ]

Alternatived Products of [ 2816-12-8 ]

Product Details of [ 2816-12-8 ]

CAS No. :2816-12-8 MDL No. :MFCD00196817
Formula : C6H9NO3 Boiling Point : -
Linear Structure Formula :- InChI Key :XNCNNYXFGGTEMT-UHFFFAOYSA-N
M.W : 143.14 Pubchem ID :102885
Synonyms :

Calculated chemistry of [ 2816-12-8 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.67
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 37.43
TPSA : 55.4 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.53 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.16
Log Po/w (XLOGP3) : 0.9
Log Po/w (WLOGP) : -0.1
Log Po/w (MLOGP) : 0.26
Log Po/w (SILICOS-IT) : 0.54
Consensus Log Po/w : 0.55

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.23
Solubility : 8.46 mg/ml ; 0.0591 mol/l
Class : Very soluble
Log S (Ali) : -1.65
Solubility : 3.22 mg/ml ; 0.0225 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.85
Solubility : 20.3 mg/ml ; 0.142 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.24

Safety of [ 2816-12-8 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P264-P270-P271-P280-P301+P312-P302+P352-P304-P304+P340-P305+P351+P338-P312-P321-P330-P332+P313-P337+P313-P340-P362-P403-P403+P233-P405-P501 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 2816-12-8 ]

Anhydrides

Chemical Structure| 43089-05-0

[ 43089-05-0 ]

(R)-4-Isopropyloxazolidine-2,5-dione

Similarity: 1.00

Chemical Structure| 62965-56-4

[ 62965-56-4 ]

(S)-4-(tert-Butyl)oxazolidine-2,5-dione

Similarity: 0.98

Chemical Structure| 45895-88-3

[ 45895-88-3 ]

(R)-4-((S)-sec-Butyl)oxazolidine-2,5-dione

Similarity: 0.96

Chemical Structure| 5860-63-9

[ 5860-63-9 ]

4-(sec-Butyl)oxazolidine-2,5-dione

Similarity: 0.96

Chemical Structure| 367274-59-7

[ 367274-59-7 ]

(S)-4-Isopropyl-4-methyloxazolidine-2,5-dione

Similarity: 0.95

Amides

Chemical Structure| 43089-05-0

[ 43089-05-0 ]

(R)-4-Isopropyloxazolidine-2,5-dione

Similarity: 1.00

Chemical Structure| 62965-56-4

[ 62965-56-4 ]

(S)-4-(tert-Butyl)oxazolidine-2,5-dione

Similarity: 0.98

Chemical Structure| 45895-88-3

[ 45895-88-3 ]

(R)-4-((S)-sec-Butyl)oxazolidine-2,5-dione

Similarity: 0.96

Chemical Structure| 5860-63-9

[ 5860-63-9 ]

4-(sec-Butyl)oxazolidine-2,5-dione

Similarity: 0.96

Chemical Structure| 367274-59-7

[ 367274-59-7 ]

(S)-4-Isopropyl-4-methyloxazolidine-2,5-dione

Similarity: 0.95

Esters

Chemical Structure| 43089-05-0

[ 43089-05-0 ]

(R)-4-Isopropyloxazolidine-2,5-dione

Similarity: 1.00

Chemical Structure| 62965-56-4

[ 62965-56-4 ]

(S)-4-(tert-Butyl)oxazolidine-2,5-dione

Similarity: 0.98

Chemical Structure| 45895-88-3

[ 45895-88-3 ]

(R)-4-((S)-sec-Butyl)oxazolidine-2,5-dione

Similarity: 0.96

Chemical Structure| 5860-63-9

[ 5860-63-9 ]

4-(sec-Butyl)oxazolidine-2,5-dione

Similarity: 0.96

Chemical Structure| 367274-59-7

[ 367274-59-7 ]

(S)-4-Isopropyl-4-methyloxazolidine-2,5-dione

Similarity: 0.95

Related Parent Nucleus of
[ 2816-12-8 ]

Oxazolidines

Chemical Structure| 43089-05-0

[ 43089-05-0 ]

(R)-4-Isopropyloxazolidine-2,5-dione

Similarity: 1.00

Chemical Structure| 62965-56-4

[ 62965-56-4 ]

(S)-4-(tert-Butyl)oxazolidine-2,5-dione

Similarity: 0.98

Chemical Structure| 45895-88-3

[ 45895-88-3 ]

(R)-4-((S)-sec-Butyl)oxazolidine-2,5-dione

Similarity: 0.96

Chemical Structure| 5860-63-9

[ 5860-63-9 ]

4-(sec-Butyl)oxazolidine-2,5-dione

Similarity: 0.96

Chemical Structure| 367274-59-7

[ 367274-59-7 ]

(S)-4-Isopropyl-4-methyloxazolidine-2,5-dione

Similarity: 0.95