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CAS 11592-35-1 BOC-D-TIC-OH molecular structure lightbox
CAS RN: 11592-35-1

BOC-D-TIC-OH

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  • Product code: starshine_CAS11592-35-1
  • Purity/Analytical Methods: >99.0%
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11592-35-1 / (3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

(3S)-2-[(Tert-Butoxy)Carbonyl]-1,2,3,4-Tetrahydroisoquinoline-3-Carboxylic Acid | (3S)-2-((tert-butoxy)carbonyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid | RefChem:401216

Standard CAS: 11592-35-1 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
11592-35-1
Multi CAS
Yes
Molecular Formula
C15H19NO4
Molecular Weight
277.310000
Exact Mass
277.131408
SMILES
CC(C)(C)OC(=O)N1CC2=CC=CC=C2C[C@H]1C(=O)O
InChI
InChI=1S/C15H19NO4/c1-15(2,3)20-14(19)16-9-11-7-5-4-6-10(11)8-12(16)13(17)18/h4-7,12H,8-9H2,1-3H3,(H,17,18)/t12-/m0/s1
InChIKey
HFPVZPNLMJDJFB-LBPRGKRZSA-N
Synonyms
(3S)-2-[(Tert-Butoxy)Carbonyl]-1,2,3,4-Tetrahydroisoquinoline-3-Carboxylic Acid (3S)-2-((tert-butoxy)carbonyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid RefChem:401216 833-552-3 Boc-Tic-OH

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.47
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
73.35
TPSA
66.84

LogP / Solubility

WLOGP
2.43
MLOGP
2.15
XLogP3
2.3
Consensus LogP
2.29
Log S (ESOL)
-3.25
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.59
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.6
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.68

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (50%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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