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CAS 1307231-21-5 Carbamic acid, N-[(1S)-4-bromo-2,3-dihydro-1H-inden-1-yl]-, 1,1-dimethylethyl ester molecular structure lightbox
CAS RN: 1307231-21-5

Carbamic acid, N-[(1S)-4-bromo-2,3-dihydro-1H-inden-1-yl]-, 1,1-dimethylethyl ester

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250726 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS1307231-21-5
  • Purity/Analytical Methods: >99.0%
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1307231-21-5 / tert-butyl N-[(1S)-4-bromo-2,3-dihydro-1H-inden-1-yl]carbamate

Standard CAS: 1307231-21-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1307231-21-5
Multi CAS
No
Molecular Formula
C14H18BrNO2
Molecular Weight
312.200000
Exact Mass
311.052090
SMILES
CC(C)(C)OC(=O)N[C@H]1CCC2=C1C=CC=C2Br
InChI
InChI=1S/C14H18BrNO2/c1-14(2,3)18-13(17)16-12-8-7-9-10(12)5-4-6-11(9)15/h4-6,12H,7-8H2,1-3H3,(H,16,17)/t12-/m0/s1
InChIKey
KAHIZLGGWIWOGJ-LBPRGKRZSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
74.57
TPSA
38.33

LogP / Solubility

WLOGP
3.96
MLOGP
3.5
XLogP3
3.5
Consensus LogP
3.65
Log S (ESOL)
-4.45
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.98
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.1
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.81

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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