Home Cart 0 Sign in  

[ CAS No. 100960-11-0 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 100960-11-0
Chemical Structure| 100960-11-0
Structure of 100960-11-0 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 100960-11-0 ]

Related Doc. of [ 100960-11-0 ]

Alternatived Products of [ 100960-11-0 ]

Product Details of [ 100960-11-0 ]

CAS No. :100960-11-0 MDL No. :MFCD00757435
Formula : C7H8BNO4 Boiling Point : -
Linear Structure Formula :- InChI Key :HRJFQIRIDFXMNX-UHFFFAOYSA-N
M.W : 180.95 Pubchem ID :2773513
Synonyms :

Calculated chemistry of [ 100960-11-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 50.06
TPSA : 86.28 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) : -6.68 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.02
Log Po/w (WLOGP) : -0.42
Log Po/w (MLOGP) : -0.49
Log Po/w (SILICOS-IT) : -2.41
Consensus Log Po/w : -0.46

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.81
Solubility : 2.78 mg/ml ; 0.0153 mol/l
Class : Very soluble
Log S (Ali) : -2.42
Solubility : 0.686 mg/ml ; 0.00379 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.06
Solubility : 15.9 mg/ml ; 0.0879 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.04

Safety of [ 100960-11-0 ]

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

Related Functional Groups of
[ 100960-11-0 ]

Organoboron

Chemical Structure| 1228829-54-6

[ 1228829-54-6 ]

2-Methyl-4-nitrophenylboronic acid

Similarity: 0.98

Chemical Structure| 1893348-82-7

[ 1893348-82-7 ]

(4'-Nitro-[1,1'-biphenyl]-2-yl)boronic acid

Similarity: 0.92

Chemical Structure| 1217500-83-8

[ 1217500-83-8 ]

(2-(Aminomethyl)-5-nitrophenyl)boronic acid

Similarity: 0.90

Chemical Structure| 24341-76-2

[ 24341-76-2 ]

(3,5-Dinitro-2-methylphenyl)boronic acid

Similarity: 0.90

Chemical Structure| 24341-76-2

[ 24341-76-2 ]

(3,5-Dinitro-2-methylphenyl)boronic acid

Similarity: 0.90

Aryls

Chemical Structure| 1228829-54-6

[ 1228829-54-6 ]

2-Methyl-4-nitrophenylboronic acid

Similarity: 0.98

Chemical Structure| 1072945-60-8

[ 1072945-60-8 ]

(2-Methyl-3-nitrophenyl)boronic acid

Similarity: 0.90

Chemical Structure| 1217500-83-8

[ 1217500-83-8 ]

(2-(Aminomethyl)-5-nitrophenyl)boronic acid

Similarity: 0.90

Chemical Structure| 24341-76-2

[ 24341-76-2 ]

(3,5-Dinitro-2-methylphenyl)boronic acid

Similarity: 0.90

Chemical Structure| 319474-09-4

[ 319474-09-4 ]

(2,4-Dimethyl-5-nitrophenyl)boronic acid

Similarity: 0.90

Nitroes

Chemical Structure| 1228829-54-6

[ 1228829-54-6 ]

2-Methyl-4-nitrophenylboronic acid

Similarity: 0.98

Chemical Structure| 1072945-60-8

[ 1072945-60-8 ]

(2-Methyl-3-nitrophenyl)boronic acid

Similarity: 0.90

Chemical Structure| 1217500-83-8

[ 1217500-83-8 ]

(2-(Aminomethyl)-5-nitrophenyl)boronic acid

Similarity: 0.90

Chemical Structure| 24341-76-2

[ 24341-76-2 ]

(3,5-Dinitro-2-methylphenyl)boronic acid

Similarity: 0.90

Chemical Structure| 319474-09-4

[ 319474-09-4 ]

(2,4-Dimethyl-5-nitrophenyl)boronic acid

Similarity: 0.90