CAS RN: 10540-29-1
Tamoxifen
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- Product code: starshine_CAS10540-29-1
- Purity/Analytical Methods: >99.0%
10540-29-1 / 2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine
(E,Z)-Tamoxifen | RefChem:210459 | (E/Z)-Tamoxifen
Basic Information
CAS
10540-29-1
Multi CAS
Yes
Molecular Formula
C26H29NO
Molecular Weight
371.500000
Exact Mass
371.224915
SMILES
CC/C(=C(\C1=CC=CC=C1)/C2=CC=C(C=C2)OCCN(C)C)/C3=CC=CC=C3
InChI
InChI=1S/C26H29NO/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3/h5-18H,4,19-20H2,1-3H3/b26-25-
InChIKey
NKANXQFJJICGDU-QPLCGJKRSA-N
Synonyms
(E,Z)-Tamoxifen
RefChem:210459
(E/Z)-Tamoxifen
2-[4-(1,2-diphenylbut-1-enyl)phenoxy]-N,N-dimethylethanamine
Ethanamine, 2-[4-(1,2-diphenyl-1-butenyl)phenoxy]-N,N-dimethyl-
Physical Properties
Melting Point
96-98 °C
MP: 72-74 °C from methanol. /Cis-Form base/
MP: 126-128 °C; C32-H37-N-08; ICI-47699 /Cis-Form citrate/
97 °C
Physical Description
Solid
Appearance
Crystals from petroleum ether.
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
28
Aromatic heavy atom count
18
Fraction Csp3
0.23
Rotatable bonds
8
H-bond acceptors
2
Molar refractivity
119.58
TPSA
12.47
LogP / Solubility
WLOGP
6
MLOGP
5.3
XLogP3
7.1
Consensus LogP
6.13
Log S (ESOL)
-5.87
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.94
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.01
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.73
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
Safety & Transport
Pictogram(s)
Irritant
Health Hazard
Environmental Hazard
Signal
Danger
GHS Hazard Statements
H302 (58.3%): Harmful if swallowed [Warning Acute toxicity, oral]
H350 (100%): May cause cancer [Danger Carcinogenicity]
H360 (91.7%): May damage fertility or the unborn child [Danger Reproductive toxicity]
H362 (58.3%): May cause harm to breast-fed children [Reproductive toxicity, effects on or via lactation]
H372 (33.3%): Causes damage to organs through prolonged or repeated exposure [Danger Specific target organ toxicity, repeated exposure]
Precautionary Statement Codes
P203, P260, P263, P264, P270, P273, P280, P301+P317, P318, P319, P330, P391, P405, and P501
