Home Cart 0 Sign in  
X

[ CAS No. 253605-31-1 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 253605-31-1
Chemical Structure| 253605-31-1
Chemical Structure| 253605-31-1
Structure of 253605-31-1 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 253605-31-1 ]

Related Doc. of [ 253605-31-1 ]

Alternatived Products of [ 253605-31-1 ]

Product Details of [ 253605-31-1 ]

CAS No. :253605-31-1 MDL No. :MFCD01321354
Formula : C6H15NO3 Boiling Point : -
Linear Structure Formula :- InChI Key :QGYZLVSWEOXOFT-UHFFFAOYSA-N
M.W : 149.19 Pubchem ID :9877417
Synonyms :

Calculated chemistry of [ 253605-31-1 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.83
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 3.0
Molar Refractivity : 38.41
TPSA : 69.56 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) : -8.77 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.07
Log Po/w (XLOGP3) : -2.2
Log Po/w (WLOGP) : 0.85
Log Po/w (MLOGP) : 0.35
Log Po/w (SILICOS-IT) : -0.52
Consensus Log Po/w : 0.11

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.85

Water Solubility

Log S (ESOL) : 0.69
Solubility : 726.0 mg/ml ; 4.86 mol/l
Class : Highly soluble
Log S (Ali) : 1.27
Solubility : 2780.0 mg/ml ; 18.7 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -0.47
Solubility : 50.9 mg/ml ; 0.341 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.18

Safety of [ 253605-31-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 253605-31-1 ]

Aliphatic Chain Hydrocarbons

Chemical Structure| 57497-39-9

[ 57497-39-9 ]

N-(tert-Butyl) hydroxylamine hydrochloride

Similarity: 0.67

Chemical Structure| 50632-53-6

[ 50632-53-6 ]

N-Isopropylhydroxylamine hydrochloride

Similarity: 0.57

Chemical Structure| 124-68-5

[ 124-68-5 ]

2-Amino-2-methyl-1-propanol

Similarity: 0.52

Chemical Structure| 77-86-1

[ 77-86-1 ]

2-Amino-2-(hydroxymethyl)propane-1,3-diol

Similarity: 0.50

Chemical Structure| 3473-63-0

[ 3473-63-0 ]

Formamidine acetate

Similarity: 0.50

Amines

Chemical Structure| 57497-39-9

[ 57497-39-9 ]

N-(tert-Butyl) hydroxylamine hydrochloride

Similarity: 0.67

Chemical Structure| 50632-53-6

[ 50632-53-6 ]

N-Isopropylhydroxylamine hydrochloride

Similarity: 0.57

Chemical Structure| 124-68-5

[ 124-68-5 ]

2-Amino-2-methyl-1-propanol

Similarity: 0.52

Chemical Structure| 77-86-1

[ 77-86-1 ]

2-Amino-2-(hydroxymethyl)propane-1,3-diol

Similarity: 0.50

Chemical Structure| 3473-63-0

[ 3473-63-0 ]

Formamidine acetate

Similarity: 0.50

Hydroxylamines

Chemical Structure| 57497-39-9

[ 57497-39-9 ]

N-(tert-Butyl) hydroxylamine hydrochloride

Similarity: 0.67

Chemical Structure| 50632-53-6

[ 50632-53-6 ]

N-Isopropylhydroxylamine hydrochloride

Similarity: 0.57