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[ CAS No. 138-37-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 138-37-4
Chemical Structure| 138-37-4
Structure of 138-37-4 * Storage: {[proInfo.prStorage]}

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Product Details of [ 138-37-4 ]

CAS No. :138-37-4 MDL No. :MFCD00013005
Formula : C7H11ClN2O2S Boiling Point : -
Linear Structure Formula :- InChI Key :SIACJRVYIPXFKS-UHFFFAOYSA-N
M.W : 222.69 Pubchem ID :67313
Synonyms :
Marfanil
Chemical Name :4-(Aminomethyl)benzenesulfonamide hydrochloride

Calculated chemistry of [ 138-37-4 ]      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 : 52.07
TPSA : 94.56 ?2

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) : -7.58 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 0.11
Log Po/w (WLOGP) : 1.52
Log Po/w (MLOGP) : 0.12
Log Po/w (SILICOS-IT) : -0.43
Consensus Log Po/w : 0.26

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.5
Solubility : 7.05 mg/ml ; 0.0317 mol/l
Class : Very soluble
Log S (Ali) : -1.65
Solubility : 4.97 mg/ml ; 0.0223 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.01
Solubility : 2.18 mg/ml ; 0.00977 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.64

Safety of [ 138-37-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280 UN#:N/A
Hazard Statements:H317 Packing Group:N/A
GHS Pictogram:
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